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

C13H13N3O3S2 — CID 54691612

IUPAC2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)CSc1sc2c(O)cc(=O)[nH]c2c1C#N
InChIInChI=1S/C13H13N3O3S2/c1-6(2)15-10(19)5-20-13-7(4-14)11-12(21-13)8(17)3-9(18)16-11/h3,6H,5H2,1-2H3,(H,15,19)(H2,16,17,18)
InChIKeyVGKBANYFWJRALT-UHFFFAOYSA-N
MW323.40 g/mol
LogP1.78
Rot. Bonds4

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

2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]-N-propan-2-ylacetamide (PubChem CID 54691612) has the molecular formula C13H13N3O3S2 and a molecular weight of 323.40 g/mol. Its IUPAC name is 2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]-N-propan-2-ylacetamide
PubChem CID54691612
Molecular FormulaC13H13N3O3S2
Molecular Weight323.40 g/mol
Exact Mass323.04
IUPAC Name2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)CSc1sc2c(O)cc(=O)[nH]c2c1C#N
InChIInChI=1S/C13H13N3O3S2/c1-6(2)15-10(19)5-20-13-7(4-14)11-12(21-13)8(17)3-9(18)16-11/h3,6H,5H2,1-2H3,(H,15,19)(H2,16,17,18)
InChIKeyVGKBANYFWJRALT-UHFFFAOYSA-N
XLogP1.78
TPSA105.98 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 51.78
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-propan-2-ylacetamide?
The IUPAC name of 2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]-N-propan-2-ylacetamide (CID 54691612) is 2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]-N-propan-2-ylacetamide is CC(C)NC(=O)CSc1sc2c(O)cc(=O)[nH]c2c1C#N.
What is the InChIKey of 2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]-N-propan-2-ylacetamide?
The InChIKey is VGKBANYFWJRALT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3S2/c1-6(2)15-10(19)5-20-13-7(4-14)11-12(21-13)8(17)3-9(18)16-11/h3,6H,5H2,1-2H3,(H,15,19)(H2,16,17,18).
What are the key properties of 2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]-N-propan-2-ylacetamide?
2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]-N-propan-2-ylacetamide has a molecular weight of 323.40 g/mol, XLogP of 1.78, 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-propan-2-ylacetamide is sourced from PubChem (CID 54691612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).