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benzo[b]thiophene-3-carboxylic acid, 4,5,6,7-tetrahydro-2-[[[(2-pyridinylmethyl)amino]thioxomethyl]amino]-, methyl ester

ChemSpider ID: 3709466
Molecular Formula: C₁₇H₁₉N₃O₂S₂
Monoisotopic mass: 361.091858 Da
Systematic name

Methyl 2-{[(2-pyridinylmethyl)carbamothioyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILES and InChIs

SMILES:

O=C(OC)c1c3c(sc1NC(=S)NCc2ncccc2)CCCC3 Copied

Std. InChI:

InChI=1S/C17H19N3O2S2/c1-22-16(21)14-12-7-2-3-8-13(12)24-15(14)20-17(23)19-10-11-6-4-5-9-18-11/h4-6,9H,2-3,7-8,10H2,1H3,(H2,19,20,23) Copied

Std. InChIKey:

WMLVVUUNOYIDBA-UHFFFAOYSA-N Copied

Names and Identifiers

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Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.

ACD/LogP:	4.269	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	4.25	ACD/LogD (pH 7.4):	4.27
ACD/BCF (pH 5.5):	995.54	ACD/BCF (pH 7.4):	1033.12
ACD/KOC (pH 5.5):	4819.05	ACD/KOC (pH 7.4):	5000.96
#H bond acceptors:	5	#H bond donors:	2
#Freely Rotating Bonds:	5	Polar Surface Area:	123.58 Å²
Index of Refraction:	1.679	Molar Refractivity:	100.902 cm³
Molar Volume:	267.327 cm³	Polarizability:	40.001 10^-24cm³
Surface Tension:	65.6729965209961 dyne/cm	Density:	1.352 g/cm³
Flash Point:	285.105 °C	Enthalpy of Vaporization:	82.724 kJ/mol
Boiling Point:	547.809 °C at 760 mmHg	Vapour Pressure:	0 mmHg at 25°C

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™, for more information see their website.

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  489.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.7E-010  (Modified Grain method)
    Subcooled liquid VP: 4.95E-008 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):  984.2
       log Kow used: 3.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.777 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Thiophenes

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.70E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.755E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.56  (KowWin est)
  Log Kaw used:  -11.562  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.122
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9146
   Biowin2 (Non-Linear Model)     :   0.9847
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1225  (months      )
   Biowin4 (Primary Survey Model) :   3.6048  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0207
   Biowin6 (MITI Non-Linear Model):   0.0117
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1289
 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):  6.6E-006 Pa (4.95E-008 mm Hg)
  Log Koa (Koawin est  ): 15.122
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.455 
       Octanol/air (Koa) model:  325 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.943 
       Mackay model           :  0.973 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 277.0275 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.799 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.958 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3363
      Log Koc:  3.527 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.039 (BCF = 109.3)
       log Kow used: 3.56 (estimated)

 Volatilization from Water:
    Henry LC:  6.7E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.661E+010  hours   (6.923E+008 days)
    Half-Life from Model Lake : 1.812E+011  hours   (7.552E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              14.47  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.27  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       8.21e-006       0.927        1000       
   Water     9.1             1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.911           1.3e+004     0          
     Persistence Time: 2.84e+003 hr

Patents	Personal Collections
Publication or Magazine Article	Web-based Article (blog or commentary)
Available Chemicals Databases	Biological Properties
Chemical Reactions	Chemical Safety Data
Drugs or Compounds in Development	Imaging Agents
Information Aggregators	Journal Publishers via MeSH
Ligand/binding/crystal Structure Databases	Metabolic Pathways
Molecular Libraries Screening Center Network	Natural Products
NIH Substance Repository	Physical Properties (including SAR/QSAR databases)
Protein 3D Structures	Spectroscopy Databases
Substance Vendors	Theoretical Properties
Toxicology/Environmental Databases	Virtual Library

Category	Target	PDB Code	LASSO Score
Kinases	SRC, tyrosine kinase SRC	2src	0.81
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.39
Metalloenzymes	PDE5, phosphodiesterase 5	1xp0	0.28
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.22
Kinases	EGFr, epidermal growth factor receptor	1m17	0.06
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.05
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.04
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.03
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.02
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.02
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase	1hw8	0.01
Other Enzymes	HIVPR, HIV protease	1hpx	0.01
Nuclear Hormone Receptors	MR, mineralocorticoid receptor	2aa2	0.01
Serine Proteases	Thrombin	1ba8	0.01
Other Enzymes	PARP, poly(ADP-ribose) polymerase	1efy	0.01
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.00
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.00
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.00
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.00
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.00
Other Enzymes	InhA, enoyl ACP reductase	1p44	0.00
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.00
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.00
Serine Proteases	Trypsin	1bju	0.00
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.00
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.00
Other Enzymes	ALR2, aldose reductase	1ah3	0.00
Other Enzymes	NA, neuraminidase	1a4g	0.00
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.00
Metalloenzymes	ADA, adenosine deaminase	1stw	0.00
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.00
Nuclear Hormone Receptors	GR, glucocorticoid receptor	1m2z	0.00
Nuclear Hormone Receptors	ER, estrogen receptor; antagonist	3ert	0.00
Kinases	HSP90, human heat shock protein 90	1uy6	0.00
Kinases	TK, thymidine kinase	1kim	0.00
Serine Proteases	FXa, factor Xa	1f0r	0.00
Other Enzymes	COX-1, cyclooxygenase-1	1p4g	0.00

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benzo[b]thiophene-3-carboxylic acid, 4,5,6,7-tetrahydro-2-[[[(2-pyridinylmethyl)amino]thioxomethyl]amino]-, methyl ester

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benzo[b]thiophene-3-carboxylic acid, 4,5,6,7-tetrahydro-2-[[[(2-pyridinylmethyl)amino]thioxomethyl]amino]-, methyl ester

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