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

C18H15N3O4S2 — CID 54691643

IUPAC2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]-N-(3-ethoxyphenyl)acetamide
SMILESCCOc1cccc(NC(=O)CSc2sc3c(O)cc(=O)[nH]c3c2C#N)c1
InChIInChI=1S/C18H15N3O4S2/c1-2-25-11-5-3-4-10(6-11)20-15(24)9-26-18-12(8-19)16-17(27-18)13(22)7-14(23)21-16/h3-7H,2,9H2,1H3,(H,20,24)(H2,21,22,23)
InChIKeyNWMTVWDYZIJUCY-UHFFFAOYSA-N
MW401.47 g/mol
LogP3.30
Rot. Bonds6

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

2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]-N-(3-ethoxyphenyl)acetamide (PubChem CID 54691643) has the molecular formula C18H15N3O4S2 and a molecular weight of 401.47 g/mol. Its IUPAC name is 2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]-N-(3-ethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]-N-(3-ethoxyphenyl)acetamide
PubChem CID54691643
Molecular FormulaC18H15N3O4S2
Molecular Weight401.47 g/mol
Exact Mass401.05
IUPAC Name2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]-N-(3-ethoxyphenyl)acetamide
SMILESCCOc1cccc(NC(=O)CSc2sc3c(O)cc(=O)[nH]c3c2C#N)c1
InChIInChI=1S/C18H15N3O4S2/c1-2-25-11-5-3-4-10(6-11)20-15(24)9-26-18-12(8-19)16-17(27-18)13(22)7-14(23)21-16/h3-7H,2,9H2,1H3,(H,20,24)(H2,21,22,23)
InChIKeyNWMTVWDYZIJUCY-UHFFFAOYSA-N
XLogP3.30
TPSA115.21 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-(3-ethoxyphenyl)acetamide?
The IUPAC name of 2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]-N-(3-ethoxyphenyl)acetamide (CID 54691643) is 2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]-N-(3-ethoxyphenyl)acetamide.
What is the SMILES notation for 2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]-N-(3-ethoxyphenyl)acetamide?
The canonical SMILES for 2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]-N-(3-ethoxyphenyl)acetamide is CCOc1cccc(NC(=O)CSc2sc3c(O)cc(=O)[nH]c3c2C#N)c1.
What is the InChIKey of 2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]-N-(3-ethoxyphenyl)acetamide?
The InChIKey is NWMTVWDYZIJUCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O4S2/c1-2-25-11-5-3-4-10(6-11)20-15(24)9-26-18-12(8-19)16-17(27-18)13(22)7-14(23)21-16/h3-7H,2,9H2,1H3,(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-(3-ethoxyphenyl)acetamide?
2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]-N-(3-ethoxyphenyl)acetamide has a molecular weight of 401.47 g/mol, XLogP of 3.30, 6 rotatable bonds, 3 hydrogen bond donors, and 7 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-(3-ethoxyphenyl)acetamide is sourced from PubChem (CID 54691643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).