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

C17H10F3N3O3S2 — CID 54691638

IUPAC2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide
SMILESN#Cc1c(SCC(=O)Nc2ccc(C(F)(F)F)cc2)sc2c(O)cc(=O)[nH]c12
InChIInChI=1S/C17H10F3N3O3S2/c18-17(19,20)8-1-3-9(4-2-8)22-13(26)7-27-16-10(6-21)14-15(28-16)11(24)5-12(25)23-14/h1-5H,7H2,(H,22,26)(H2,23,24,25)
InChIKeyAIQBYDDPXCYXJE-UHFFFAOYSA-N
MW425.41 g/mol
LogP3.92
Rot. Bonds4

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

2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide (PubChem CID 54691638) has the molecular formula C17H10F3N3O3S2 and a molecular weight of 425.41 g/mol. Its IUPAC name is 2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide
PubChem CID54691638
Molecular FormulaC17H10F3N3O3S2
Molecular Weight425.41 g/mol
Exact Mass425.01
IUPAC Name2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide
SMILESN#Cc1c(SCC(=O)Nc2ccc(C(F)(F)F)cc2)sc2c(O)cc(=O)[nH]c12
InChIInChI=1S/C17H10F3N3O3S2/c18-17(19,20)8-1-3-9(4-2-8)22-13(26)7-27-16-10(6-21)14-15(28-16)11(24)5-12(25)23-14/h1-5H,7H2,(H,22,26)(H2,23,24,25)
InChIKeyAIQBYDDPXCYXJE-UHFFFAOYSA-N
XLogP3.92
TPSA105.98 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.41
LogP ≤ 53.92
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-[4-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide (CID 54691638) is 2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide is N#Cc1c(SCC(=O)Nc2ccc(C(F)(F)F)cc2)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-[4-(trifluoromethyl)phenyl]acetamide?
The InChIKey is AIQBYDDPXCYXJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F3N3O3S2/c18-17(19,20)8-1-3-9(4-2-8)22-13(26)7-27-16-10(6-21)14-15(28-16)11(24)5-12(25)23-14/h1-5H,7H2,(H,22,26)(H2,23,24,25).
What are the key properties of 2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide?
2-[(3-cyano-7-hydroxy-5-oxo-4H-thieno[3,2-b]pyridin-2-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 425.41 g/mol, XLogP of 3.92, 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-[4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 54691638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).