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

C18H15N3O5S2 — CID 54693345

IUPAC2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]-N-(2,5-dimethoxyphenyl)acetamide
SMILESCOc1ccc(OC)c(NC(=O)CSc2sc3c(O)cc(=O)[nH]c3c2C#N)c1
InChIInChI=1S/C18H15N3O5S2/c1-25-9-3-4-13(26-2)11(5-9)20-15(24)8-27-18-10(7-19)16-17(28-18)12(22)6-14(23)21-16/h3-6H,8H2,1-2H3,(H,20,24)(H2,21,22,23)
InChIKeyPSIZKQLLXCUOIU-UHFFFAOYSA-N
MW417.47 g/mol
LogP2.91
Rot. Bonds6

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

2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]-N-(2,5-dimethoxyphenyl)acetamide (PubChem CID 54693345) has the molecular formula C18H15N3O5S2 and a molecular weight of 417.47 g/mol. Its IUPAC name is 2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]-N-(2,5-dimethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]-N-(2,5-dimethoxyphenyl)acetamide
PubChem CID54693345
Molecular FormulaC18H15N3O5S2
Molecular Weight417.47 g/mol
Exact Mass417.05
IUPAC Name2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]-N-(2,5-dimethoxyphenyl)acetamide
SMILESCOc1ccc(OC)c(NC(=O)CSc2sc3c(O)cc(=O)[nH]c3c2C#N)c1
InChIInChI=1S/C18H15N3O5S2/c1-25-9-3-4-13(26-2)11(5-9)20-15(24)8-27-18-10(7-19)16-17(28-18)12(22)6-14(23)21-16/h3-6H,8H2,1-2H3,(H,20,24)(H2,21,22,23)
InChIKeyPSIZKQLLXCUOIU-UHFFFAOYSA-N
XLogP2.91
TPSA124.44 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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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-(2,5-dimethoxyphenyl)acetamide?
The IUPAC name of 2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]-N-(2,5-dimethoxyphenyl)acetamide (CID 54693345) is 2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]-N-(2,5-dimethoxyphenyl)acetamide.
What is the SMILES notation for 2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]-N-(2,5-dimethoxyphenyl)acetamide?
The canonical SMILES for 2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]-N-(2,5-dimethoxyphenyl)acetamide is COc1ccc(OC)c(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-(2,5-dimethoxyphenyl)acetamide?
The InChIKey is PSIZKQLLXCUOIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O5S2/c1-25-9-3-4-13(26-2)11(5-9)20-15(24)8-27-18-10(7-19)16-17(28-18)12(22)6-14(23)21-16/h3-6H,8H2,1-2H3,(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-(2,5-dimethoxyphenyl)acetamide?
2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]-N-(2,5-dimethoxyphenyl)acetamide has a molecular weight of 417.47 g/mol, XLogP of 2.91, 6 rotatable bonds, 3 hydrogen bond donors, and 8 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-(2,5-dimethoxyphenyl)acetamide is sourced from PubChem (CID 54693345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).