2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]-N-(2-fluoro-4-methylphenyl)acetamide

C17H12FN3O3S2 — CID 54691642

IUPAC2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]-N-(2-fluoro-4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSc2sc3c(O)cc(=O)[nH]c3c2C#N)c(F)c1
InChIInChI=1S/C17H12FN3O3S2/c1-8-2-3-11(10(18)4-8)20-14(24)7-25-17-9(6-19)15-16(26-17)12(22)5-13(23)21-15/h2-5H,7H2,1H3,(H,20,24)(H2,21,22,23)
InChIKeyARCJREXDSBHEON-UHFFFAOYSA-N
MW389.43 g/mol
LogP3.35
Rot. Bonds4

About 2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]-N-(2-fluoro-4-methylphenyl)acetamide

2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]-N-(2-fluoro-4-methylphenyl)acetamide (PubChem CID 54691642) has the molecular formula C17H12FN3O3S2 and a molecular weight of 389.43 g/mol. Its IUPAC name is 2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]-N-(2-fluoro-4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]-N-(2-fluoro-4-methylphenyl)acetamide
PubChem CID54691642
Molecular FormulaC17H12FN3O3S2
Molecular Weight389.43 g/mol
Exact Mass389.03
IUPAC Name2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]-N-(2-fluoro-4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSc2sc3c(O)cc(=O)[nH]c3c2C#N)c(F)c1
InChIInChI=1S/C17H12FN3O3S2/c1-8-2-3-11(10(18)4-8)20-14(24)7-25-17-9(6-19)15-16(26-17)12(22)5-13(23)21-15/h2-5H,7H2,1H3,(H,20,24)(H2,21,22,23)
InChIKeyARCJREXDSBHEON-UHFFFAOYSA-N
XLogP3.35
TPSA105.98 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]-N-(2-fluoro-4-methylphenyl)acetamide?
The IUPAC name of 2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]-N-(2-fluoro-4-methylphenyl)acetamide (CID 54691642) is 2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]-N-(2-fluoro-4-methylphenyl)acetamide.
What is the SMILES notation for 2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]-N-(2-fluoro-4-methylphenyl)acetamide?
The canonical SMILES for 2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]-N-(2-fluoro-4-methylphenyl)acetamide is Cc1ccc(NC(=O)CSc2sc3c(O)cc(=O)[nH]c3c2C#N)c(F)c1.
What is the InChIKey of 2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]-N-(2-fluoro-4-methylphenyl)acetamide?
The InChIKey is ARCJREXDSBHEON-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12FN3O3S2/c1-8-2-3-11(10(18)4-8)20-14(24)7-25-17-9(6-19)15-16(26-17)12(22)5-13(23)21-15/h2-5H,7H2,1H3,(H,20,24)(H2,21,22,23).
What are the key properties of 2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]-N-(2-fluoro-4-methylphenyl)acetamide?
2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]-N-(2-fluoro-4-methylphenyl)acetamide has a molecular weight of 389.43 g/mol, XLogP of 3.35, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]-N-(2-fluoro-4-methylphenyl)acetamide is sourced from PubChem (CID 54691642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).