7-hydroxy-5-oxo-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-4H-thieno[3,2-b]pyridine-3-carbonitrile

C16H9F3N2O2S2 — CID 54691595

IUPAC7-hydroxy-5-oxo-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-4H-thieno[3,2-b]pyridine-3-carbonitrile
SMILESN#Cc1c(SCc2cccc(C(F)(F)F)c2)sc2c(O)cc(=O)[nH]c12
InChIInChI=1S/C16H9F3N2O2S2/c17-16(18,19)9-3-1-2-8(4-9)7-24-15-10(6-20)13-14(25-15)11(22)5-12(23)21-13/h1-5H,7H2,(H2,21,22,23)
InChIKeyGAQRPQIFHKIHKF-UHFFFAOYSA-N
MW382.39 g/mol
LogP4.48
Rot. Bonds3

About 7-hydroxy-5-oxo-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-4H-thieno[3,2-b]pyridine-3-carbonitrile

7-hydroxy-5-oxo-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-4H-thieno[3,2-b]pyridine-3-carbonitrile (PubChem CID 54691595) has the molecular formula C16H9F3N2O2S2 and a molecular weight of 382.39 g/mol. Its IUPAC name is 7-hydroxy-5-oxo-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-4H-thieno[3,2-b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name7-hydroxy-5-oxo-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-4H-thieno[3,2-b]pyridine-3-carbonitrile
PubChem CID54691595
Molecular FormulaC16H9F3N2O2S2
Molecular Weight382.39 g/mol
Exact Mass382.01
IUPAC Name7-hydroxy-5-oxo-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-4H-thieno[3,2-b]pyridine-3-carbonitrile
SMILESN#Cc1c(SCc2cccc(C(F)(F)F)c2)sc2c(O)cc(=O)[nH]c12
InChIInChI=1S/C16H9F3N2O2S2/c17-16(18,19)9-3-1-2-8(4-9)7-24-15-10(6-20)13-14(25-15)11(22)5-12(23)21-13/h1-5H,7H2,(H2,21,22,23)
InChIKeyGAQRPQIFHKIHKF-UHFFFAOYSA-N
XLogP4.48
TPSA76.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.39
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 7-hydroxy-5-oxo-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-4H-thieno[3,2-b]pyridine-3-carbonitrile with MolForge

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Related Compounds

2-[(3-cyano-5-hydroxy-7-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]-N-(3-fluorophenyl)acetamide
CID 54691625
2-(3-Cyano-7-hydroxy-5-oxo-4,5-dihydro-thieno[3,2-b]pyridin-2-ylsulfanyl)-N-(2-trifluoromethyl-phenyl)-acetamide
CID 54691636
2-(3-Cyano-7-hydroxy-5-oxo-4,5-dihydro-thieno[3,2-b]pyridin-2-ylsulfanyl)-N-(4-trifluoromethyl-phenyl)-acetamide
CID 54691638
2-(3-Cyano-7-hydroxy-5-oxo-4,5-dihydro-thieno[3,2-b]pyridin-2-ylsulfanyl)-N-(2-fluoro-4-methyl-phenyl)-acetamide
CID 54691642
2-(3-Cyano-7-hydroxy-5-oxo-4,5-dihydro-thieno[3,2-b]pyridin-2-ylsulfanyl)-N-(3-cyano-phenyl)-acetamide
CID 54691656
2-[(3-cyano-5-hydroxy-7-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]-N-(2,5-dimethylphenyl)acetamide
CID 54691665
2-[(3-cyano-5-hydroxy-7-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 54691637
2-(2-Cyanoethylthio)-7-hydroxy-5-oxo-4-hydrothiopheno[3,2-b]pyridine-3-carboni trile
CID 54733820
2-(Cyanomethylthio)-7-hydroxy-5-oxo-4-hydrothiopheno[3,2-b]pyridine-3-carbonit rile
CID 54691602
7-Hydroxy-5-oxo-2-{[2-(trifluoromethyl)benzyl]thio}-4,5-dihydrothieno[3,2-b]pyridine-3-carbonitrile
CID 54691596
7-Hydroxy-5-oxo-2-(2-oxopropylthio)-4-hydrothiopheno[3,2-b]pyridine-3-carbonit rile
CID 54691601
2-[(2-Fluorobenzyl)thio]-7-hydroxy-5-oxo-4,5-dihydrothieno[3,2-b]pyridine-3-carbonitrile
CID 54691593

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-5-oxo-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-4H-thieno[3,2-b]pyridine-3-carbonitrile?
The IUPAC name of 7-hydroxy-5-oxo-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-4H-thieno[3,2-b]pyridine-3-carbonitrile (CID 54691595) is 7-hydroxy-5-oxo-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-4H-thieno[3,2-b]pyridine-3-carbonitrile.
What is the SMILES notation for 7-hydroxy-5-oxo-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-4H-thieno[3,2-b]pyridine-3-carbonitrile?
The canonical SMILES for 7-hydroxy-5-oxo-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-4H-thieno[3,2-b]pyridine-3-carbonitrile is N#Cc1c(SCc2cccc(C(F)(F)F)c2)sc2c(O)cc(=O)[nH]c12.
What is the InChIKey of 7-hydroxy-5-oxo-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-4H-thieno[3,2-b]pyridine-3-carbonitrile?
The InChIKey is GAQRPQIFHKIHKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F3N2O2S2/c17-16(18,19)9-3-1-2-8(4-9)7-24-15-10(6-20)13-14(25-15)11(22)5-12(23)21-13/h1-5H,7H2,(H2,21,22,23).
What are the key properties of 7-hydroxy-5-oxo-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-4H-thieno[3,2-b]pyridine-3-carbonitrile?
7-hydroxy-5-oxo-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-4H-thieno[3,2-b]pyridine-3-carbonitrile has a molecular weight of 382.39 g/mol, XLogP of 4.48, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-5-oxo-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-4H-thieno[3,2-b]pyridine-3-carbonitrile is sourced from PubChem (CID 54691595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).