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

C13H11N3O3S2 — CID 54691613

IUPAC2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]-N-cyclopropylacetamide
SMILESN#Cc1c(SCC(=O)NC2CC2)sc2c(O)cc(=O)[nH]c12
InChIInChI=1S/C13H11N3O3S2/c14-4-7-11-12(8(17)3-9(18)16-11)21-13(7)20-5-10(19)15-6-1-2-6/h3,6H,1-2,5H2,(H,15,19)(H2,16,17,18)
InChIKeyJUEQVKUOCGYEOR-UHFFFAOYSA-N
MW321.38 g/mol
LogP1.54
Rot. Bonds4

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

2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]-N-cyclopropylacetamide (PubChem CID 54691613) has the molecular formula C13H11N3O3S2 and a molecular weight of 321.38 g/mol. Its IUPAC name is 2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]-N-cyclopropylacetamide.

Molecular Properties

Compound Name2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]-N-cyclopropylacetamide
PubChem CID54691613
Molecular FormulaC13H11N3O3S2
Molecular Weight321.38 g/mol
Exact Mass321.02
IUPAC Name2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]-N-cyclopropylacetamide
SMILESN#Cc1c(SCC(=O)NC2CC2)sc2c(O)cc(=O)[nH]c12
InChIInChI=1S/C13H11N3O3S2/c14-4-7-11-12(8(17)3-9(18)16-11)21-13(7)20-5-10(19)15-6-1-2-6/h3,6H,1-2,5H2,(H,15,19)(H2,16,17,18)
InChIKeyJUEQVKUOCGYEOR-UHFFFAOYSA-N
XLogP1.54
TPSA105.98 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 51.54
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-cyclopropylacetamide?
The IUPAC name of 2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]-N-cyclopropylacetamide (CID 54691613) is 2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]-N-cyclopropylacetamide.
What is the SMILES notation for 2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]-N-cyclopropylacetamide?
The canonical SMILES for 2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]-N-cyclopropylacetamide is N#Cc1c(SCC(=O)NC2CC2)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-cyclopropylacetamide?
The InChIKey is JUEQVKUOCGYEOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O3S2/c14-4-7-11-12(8(17)3-9(18)16-11)21-13(7)20-5-10(19)15-6-1-2-6/h3,6H,1-2,5H2,(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-cyclopropylacetamide?
2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]-N-cyclopropylacetamide has a molecular weight of 321.38 g/mol, XLogP of 1.54, 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-cyclopropylacetamide is sourced from PubChem (CID 54691613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).