InChI=1/C16H16N2O2S/c1-8-5-11(19)14-12(6-8)20-16(18)10(7-17)13(14)15-9(2)3-4-21-15/h3-4,8,13H,5-6,18H2,1-2H3

Advertisements

1 hit(s) found in 0.10 seconds
Search term: RWEKGHITSFBQQL-UHFFFAOYAR
Found by InChIKey (full match)

Please login to be able to add spectra, identifiers, links and publications.

Comments
Image
Spectrum
CIF
Identifier
Description
Format: Insert the DOI number only, not the DOI prefix.
Enter 10.1021/ol702040y not DOI: 10.1021/ol702040y
Use lookup button to fetch DOI record.

Click OK to accept, Cancel to reject fetch result.

OK Cancel
Enter PubMed Id in the text box below. Use lookup button to fetch PubMed record. Click OK to accept, Cancel to reject fetch result.

Click OK to accept, Cancel to reject fetch result.

OK Cancel
Add:

Inherent Properties, Identifiers and References

ChemSpider ID:	2116258
Empirical Formula:	C₁₆H₁₆N₂O₂S
Molecular Weight:	300.3754
Nominal Mass:	300 Da
Average Mass:	300.3754 Da
Monoisotopic Mass:	300.093248 Da

Systematic Name:

2-amino-7-methyl-4-(3-methyl-2-thienyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile

SMILES:

O=C3\C2=C(\O\C(=C(\C#N)C2c1sccc1C)N)CC(C)C3

InChI:

InChI=1/C16H16N2O2S/c1-8-5-11(19)14-12(6-8)20-16(18)10(7-17)13(14)15-9(2)3-4-21-15/h3-4,8,13H,5-6,18H2,1-2H3

InChIKey:

RWEKGHITSFBQQL-UHFFFAOYAR

Std. InChI:

InChI=1S/C16H16N2O2S/c1-8-5-11(19)14-12(6-8)20-16(18)10(7-17)13(14)15-9(2)3-4-21-15/h3-4,8,13H,5-6,18H2,1-2H3

Std. InChIKey:

RWEKGHITSFBQQL-UHFFFAOYSA-N

Associated Data Sources and Commercial Suppliers

Filter

Patents

PubMed Articles

Names and Synonyms

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

2-amino-7-methyl-4-(3-methyl-2-thienyl)-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile

Database ID(s)

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

ACD/Labs Predicted Properties

ACD/LogP:	1.98	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):		ACD/LogD (pH 7.4):
ACD/BCF (pH 5.5):		ACD/BCF (pH 7.4):
ACD/KOC (pH 5.5):		ACD/KOC (pH 7.4):
#H bond acceptors:	4	#H bond donors:	2
#Freely Rotating Bonds:	2	Polar Surface Area:	81.57 Å²
Index of Refraction:	1.629	Molar Refractivity:	80.65 cm³
Molar Volume:	226.7 cm³	Polarizability:	31.97 10^-24cm³
Surface Tension:	59.3 dyne/cm	Density:	1.32 g/cm³
Flash Point:	293.6 °C	Enthalpy of Vaporization:	84.47 kJ/mol
Boiling Point:	561.8 °C at 760 mmHg	Vapour Pressure:	1.2E-12 mmHg at 25°C

EPI Summary

            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  463.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.64E-009  (Modified Grain method)
    Subcooled liquid VP: 2.27E-007 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  910.2
       log Kow used: 2.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10919 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Allylic/Vinyl Nitriles
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers
       Thiophenes

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.42E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.581E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.19  (KowWin est)
  Log Kaw used:  -9.518  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.708
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8342
   Biowin2 (Non-Linear Model)     :   0.8543
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2966  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2234  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1431
   Biowin6 (MITI Non-Linear Model):   0.0134
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5599
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.03E-005 Pa (2.27E-007 mm Hg)
  Log Koa (Koawin est  ): 11.708
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0991 
       Octanol/air (Koa) model:  0.125 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.782 
       Mackay model           :  0.888 
       Octanol/air (Koa) model:  0.909 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 174.0586 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.737 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.450625 E-17 cm3/molecule-sec
      Half-Life =     0.154 Days (at 7E11 mol/cm3)
      Half-Life =      3.691 Hrs
   Fraction sorbed to airborne particulates (phi): 0.835 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  393.5
      Log Koc:  2.595 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.987 (BCF = 9.7)
       log Kow used: 2.19 (estimated)

 Volatilization from Water:
    Henry LC:  7.42E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.368E+008  hours   (5.698E+006 days)
    Half-Life from Model Lake : 1.492E+009  hours   (6.216E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.46  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.37  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.000403        1.05         1000       
   Water     19.9            900          1000       
   Soil      80              1.8e+003     1000       
   Sediment  0.0984          8.1e+003     0          
     Persistence Time: 1.51e+003 hr

SimBioSys LASSO

Descriptors: 0, 0, 0, 2, 0, 0, 0, 2, 1, 0, 0, 0, 12, 2, 0, 3, 8, 1, 1, 1, 2, 0, 0, 0

Category	Target	PDB Code	LASSO Score
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.39
Nuclear Hormone Receptors	GR, glucocorticoid receptor	1m2z	0.10
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.05
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.03
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.03
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.02
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.02
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.02
Kinases	SRC, tyrosine kinase SRC	2src	0.01
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase	1hw8	0.01
Other Enzymes	HIVPR, HIV protease	1hpx	0.01
Serine Proteases	Thrombin	1ba8	0.01
Kinases	HSP90, human heat shock protein 90	1uy6	0.01
Nuclear Hormone Receptors	MR, mineralocorticoid receptor	2aa2	0.01
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.01
Other Enzymes	PARP, poly(ADP-ribose) polymerase	1efy	0.01
Metalloenzymes	PDE5, phosphodiesterase 5	1xp0	0.01
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.00
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.00
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.00
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.00
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.00
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.00
Serine Proteases	Trypsin	1bju	0.00
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.00
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.00
Other Enzymes	NA, neuraminidase	1a4g	0.00
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.00
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.00
Other Enzymes	ALR2, aldose reductase	1ah3	0.00
Metalloenzymes	ADA, adenosine deaminase	1stw	0.00
Other Enzymes	COX-1, cyclooxygenase-1	1p4g	0.00
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Nuclear Hormone Receptors	ER, estrogen receptor; antagonist	3ert	0.00
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.00
Other Enzymes	InhA, enoyl ACP reductase	1p44	0.00
Kinases	TK, thymidine kinase	1kim	0.00
Kinases	EGFr, epidermal growth factor receptor	1m17	0.00
Serine Proteases	FXa, factor Xa	1f0r	0.00