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Methyl 6-ethyl-2-[(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ChemSpider ID: 2878423
Molecular Formula: C₂₁H₁₆F₁₇NO₃S
Average mass: 685.39447 Da
Monoisotopic mass: 685.057922 Da
Systematic name

Methyl 6-ethyl-2-[(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILES and InChIs

SMILES:

FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)Nc1sc2c(c1C(=O)OC)CCC(C2)CC Copied

Std. InChI:

InChI=1S/C21H16F17NO3S/c1-3-7-4-5-8-9(6-7)43-11(10(8)12(40)42-2)39-13(41)14(22,23)15(24,25)16(26,27)17(28,29)18(30,31)19(32,33)20(34,35)21(36,37)38/h7H,3-6H2,1-2H3,(H,39,41) Copied

Std. InChIKey:

JBWFWEKTSYTPLX-UHFFFAOYSA-N Copied
Cite this record
CSID:2878423, http://www.chemspider.com/Chemical-Structure.2878423.html (accessed 06:52, May 23, 2013) Copied

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

ACD/LogP:	12.23	# of Rule of 5 Violations:	2
ACD/LogD (pH 5.5):	12.23	ACD/LogD (pH 7.4):	12.23
ACD/BCF (pH 5.5):	1000000.00	ACD/BCF (pH 7.4):	1000000.00
ACD/KOC (pH 5.5):	10000000.00	ACD/KOC (pH 7.4):	10000000.00
#H bond acceptors:	4	#H bond donors:	1
#Freely Rotating Bonds:	11	Polar Surface Area:	83.64 Å²
Index of Refraction:	1.419	Molar Refractivity:	111.735 cm³
Molar Volume:	442.833 cm³	Polarizability:	44.295 10^-24cm³
Surface Tension:	27.0879993438721 dyne/cm	Density:	1.548 g/cm³
Flash Point:	247.497 °C	Enthalpy of Vaporization:	75.116 kJ/mol
Boiling Point:	485.624 °C at 760 mmHg	Vapour Pressure:	0 mmHg at 25°C

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Spectra

CIFs

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Publication or Magazine Article	Web-based Article (blog or commentary)
Available Chemicals Databases	Biological Properties
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Drugs or Compounds in Development	Imaging Agents
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Patents

Pharmacological Links

SimBioSys LASSO

Category	Target	PDB Code	LASSO Score
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.44
Kinases	EGFr, epidermal growth factor receptor	1m17	0.21
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.07
Serine Proteases	FXa, factor Xa	1f0r	0.05
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.04
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.04
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.03
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.03
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.02
Kinases	HSP90, human heat shock protein 90	1uy6	0.02
Other Enzymes	ALR2, aldose reductase	1ah3	0.02
Nuclear Hormone Receptors	MR, mineralocorticoid receptor	2aa2	0.02
Other Enzymes	InhA, enoyl ACP reductase	1p44	0.01
Kinases	SRC, tyrosine kinase SRC	2src	0.01
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase	1hw8	0.01
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.01
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.01
Other Enzymes	COX-1, cyclooxygenase-1	1p4g	0.01
Nuclear Hormone Receptors	ER, estrogen receptor; antagonist	3ert	0.01
Metalloenzymes	PDE5, phosphodiesterase 5	1xp0	0.01
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.00
Nuclear Hormone Receptors	GR, glucocorticoid receptor	1m2z	0.00
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.00
Serine Proteases	Thrombin	1ba8	0.00
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.00
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.00
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.00
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.00
Other Enzymes	HIVPR, HIV protease	1hpx	0.00
Kinases	TK, thymidine kinase	1kim	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.00
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.00
Other Enzymes	PARP, poly(ADP-ribose) polymerase	1efy	0.00
Other Enzymes	NA, neuraminidase	1a4g	0.00
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.00
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.00
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00
Metalloenzymes	ADA, adenosine deaminase	1stw	0.00
Serine Proteases	Trypsin	1bju	0.00

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Methyl 6-ethyl-2-[(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

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Std. InChI:

Std. InChIKey:

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Methyl 6-ethyl-2-[(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

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