N-[3-[4-(5-cyano-4-hydroxy-6-oxo-7H-thieno[2,3-b]pyridin-3-yl)phenyl]prop-2-ynyl]methanesulfonamide

C18H13N3O4S2 — CID 54689920

IUPACN-[3-[4-(5-cyano-4-hydroxy-6-oxo-7H-thieno[2,3-b]pyridin-3-yl)phenyl]prop-2-ynyl]methanesulfonamide
SMILESCS(=O)(=O)NCC#Cc1ccc(-c2csc3[nH]c(=O)c(C#N)c(O)c23)cc1
InChIInChI=1S/C18H13N3O4S2/c1-27(24,25)20-8-2-3-11-4-6-12(7-5-11)14-10-26-18-15(14)16(22)13(9-19)17(23)21-18/h4-7,10,20H,8H2,1H3,(H2,21,22,23)
InChIKeyUUEBYASUVYJRPR-UHFFFAOYSA-N
MW399.45 g/mol
LogP1.73
Rot. Bonds3

About N-[3-[4-(5-cyano-4-hydroxy-6-oxo-7H-thieno[2,3-b]pyridin-3-yl)phenyl]prop-2-ynyl]methanesulfonamide

N-[3-[4-(5-cyano-4-hydroxy-6-oxo-7H-thieno[2,3-b]pyridin-3-yl)phenyl]prop-2-ynyl]methanesulfonamide (PubChem CID 54689920) has the molecular formula C18H13N3O4S2 and a molecular weight of 399.45 g/mol. Its IUPAC name is N-[3-[4-(5-cyano-4-hydroxy-6-oxo-7H-thieno[2,3-b]pyridin-3-yl)phenyl]prop-2-ynyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[4-(5-cyano-4-hydroxy-6-oxo-7H-thieno[2,3-b]pyridin-3-yl)phenyl]prop-2-ynyl]methanesulfonamide
PubChem CID54689920
Molecular FormulaC18H13N3O4S2
Molecular Weight399.45 g/mol
Exact Mass399.03
IUPAC NameN-[3-[4-(5-cyano-4-hydroxy-6-oxo-7H-thieno[2,3-b]pyridin-3-yl)phenyl]prop-2-ynyl]methanesulfonamide
SMILESCS(=O)(=O)NCC#Cc1ccc(-c2csc3[nH]c(=O)c(C#N)c(O)c23)cc1
InChIInChI=1S/C18H13N3O4S2/c1-27(24,25)20-8-2-3-11-4-6-12(7-5-11)14-10-26-18-15(14)16(22)13(9-19)17(23)21-18/h4-7,10,20H,8H2,1H3,(H2,21,22,23)
InChIKeyUUEBYASUVYJRPR-UHFFFAOYSA-N
XLogP1.73
TPSA123.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(5-cyano-4-hydroxy-6-oxo-7H-thieno[2,3-b]pyridin-3-yl)phenyl]prop-2-ynyl]methanesulfonamide?
The IUPAC name of N-[3-[4-(5-cyano-4-hydroxy-6-oxo-7H-thieno[2,3-b]pyridin-3-yl)phenyl]prop-2-ynyl]methanesulfonamide (CID 54689920) is N-[3-[4-(5-cyano-4-hydroxy-6-oxo-7H-thieno[2,3-b]pyridin-3-yl)phenyl]prop-2-ynyl]methanesulfonamide.
What is the SMILES notation for N-[3-[4-(5-cyano-4-hydroxy-6-oxo-7H-thieno[2,3-b]pyridin-3-yl)phenyl]prop-2-ynyl]methanesulfonamide?
The canonical SMILES for N-[3-[4-(5-cyano-4-hydroxy-6-oxo-7H-thieno[2,3-b]pyridin-3-yl)phenyl]prop-2-ynyl]methanesulfonamide is CS(=O)(=O)NCC#Cc1ccc(-c2csc3[nH]c(=O)c(C#N)c(O)c23)cc1.
What is the InChIKey of N-[3-[4-(5-cyano-4-hydroxy-6-oxo-7H-thieno[2,3-b]pyridin-3-yl)phenyl]prop-2-ynyl]methanesulfonamide?
The InChIKey is UUEBYASUVYJRPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O4S2/c1-27(24,25)20-8-2-3-11-4-6-12(7-5-11)14-10-26-18-15(14)16(22)13(9-19)17(23)21-18/h4-7,10,20H,8H2,1H3,(H2,21,22,23).
What are the key properties of N-[3-[4-(5-cyano-4-hydroxy-6-oxo-7H-thieno[2,3-b]pyridin-3-yl)phenyl]prop-2-ynyl]methanesulfonamide?
N-[3-[4-(5-cyano-4-hydroxy-6-oxo-7H-thieno[2,3-b]pyridin-3-yl)phenyl]prop-2-ynyl]methanesulfonamide has a molecular weight of 399.45 g/mol, XLogP of 1.73, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(5-cyano-4-hydroxy-6-oxo-7H-thieno[2,3-b]pyridin-3-yl)phenyl]prop-2-ynyl]methanesulfonamide is sourced from PubChem (CID 54689920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).