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

C18H15N3O3S2 — CID 54734645

IUPAC2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]-N-(2-phenylethyl)acetamide
SMILESN#Cc1c(SCC(=O)NCCc2ccccc2)sc2c(O)cc(=O)[nH]c12
InChIInChI=1S/C18H15N3O3S2/c19-9-12-16-17(13(22)8-14(23)21-16)26-18(12)25-10-15(24)20-7-6-11-4-2-1-3-5-11/h1-5,8H,6-7,10H2,(H,20,24)(H2,21,22,23)
InChIKeyAYKGWVJMSXOBFE-UHFFFAOYSA-N
MW385.47 g/mol
LogP2.62
Rot. Bonds6

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

2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]-N-(2-phenylethyl)acetamide (PubChem CID 54734645) has the molecular formula C18H15N3O3S2 and a molecular weight of 385.47 g/mol. Its IUPAC name is 2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]-N-(2-phenylethyl)acetamide.

Molecular Properties

Compound Name2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]-N-(2-phenylethyl)acetamide
PubChem CID54734645
Molecular FormulaC18H15N3O3S2
Molecular Weight385.47 g/mol
Exact Mass385.06
IUPAC Name2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]-N-(2-phenylethyl)acetamide
SMILESN#Cc1c(SCC(=O)NCCc2ccccc2)sc2c(O)cc(=O)[nH]c12
InChIInChI=1S/C18H15N3O3S2/c19-9-12-16-17(13(22)8-14(23)21-16)26-18(12)25-10-15(24)20-7-6-11-4-2-1-3-5-11/h1-5,8H,6-7,10H2,(H,20,24)(H2,21,22,23)
InChIKeyAYKGWVJMSXOBFE-UHFFFAOYSA-N
XLogP2.62
TPSA105.98 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 52.62
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-phenylethyl)acetamide?
The IUPAC name of 2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]-N-(2-phenylethyl)acetamide (CID 54734645) is 2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]-N-(2-phenylethyl)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-phenylethyl)acetamide?
The canonical SMILES for 2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]-N-(2-phenylethyl)acetamide is N#Cc1c(SCC(=O)NCCc2ccccc2)sc2c(O)cc(=O)[nH]c12.
What is the InChIKey of 2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]-N-(2-phenylethyl)acetamide?
The InChIKey is AYKGWVJMSXOBFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O3S2/c19-9-12-16-17(13(22)8-14(23)21-16)26-18(12)25-10-15(24)20-7-6-11-4-2-1-3-5-11/h1-5,8H,6-7,10H2,(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-phenylethyl)acetamide?
2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]-N-(2-phenylethyl)acetamide has a molecular weight of 385.47 g/mol, XLogP of 2.62, 6 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-phenylethyl)acetamide is sourced from PubChem (CID 54734645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).