6-hydroxy-4-[(4-methylsulfonylphenyl)methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid

C16H13NO6S2 — CID 138512849

IUPAC6-hydroxy-4-[(4-methylsulfonylphenyl)methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid
SMILESCS(=O)(=O)c1ccc(Cn2c(=O)c(O)c(C(=O)O)c3sccc32)cc1
InChIInChI=1S/C16H13NO6S2/c1-25(22,23)10-4-2-9(3-5-10)8-17-11-6-7-24-14(11)12(16(20)21)13(18)15(17)19/h2-7,18H,8H2,1H3,(H,20,21)
InChIKeyFINSMKXMECPLRF-UHFFFAOYSA-N
MW379.42 g/mol
LogP1.92
Rot. Bonds4

About 6-hydroxy-4-[(4-methylsulfonylphenyl)methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid

6-hydroxy-4-[(4-methylsulfonylphenyl)methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid (PubChem CID 138512849) has the molecular formula C16H13NO6S2 and a molecular weight of 379.42 g/mol. Its IUPAC name is 6-hydroxy-4-[(4-methylsulfonylphenyl)methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid.

Molecular Properties

Compound Name6-hydroxy-4-[(4-methylsulfonylphenyl)methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid
PubChem CID138512849
Molecular FormulaC16H13NO6S2
Molecular Weight379.42 g/mol
Exact Mass379.02
IUPAC Name6-hydroxy-4-[(4-methylsulfonylphenyl)methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid
SMILESCS(=O)(=O)c1ccc(Cn2c(=O)c(O)c(C(=O)O)c3sccc32)cc1
InChIInChI=1S/C16H13NO6S2/c1-25(22,23)10-4-2-9(3-5-10)8-17-11-6-7-24-14(11)12(16(20)21)13(18)15(17)19/h2-7,18H,8H2,1H3,(H,20,21)
InChIKeyFINSMKXMECPLRF-UHFFFAOYSA-N
XLogP1.92
TPSA113.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6-hydroxy-4-[(4-methylsulfonylphenyl)methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-4-[(4-methylsulfonylphenyl)methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid?
The IUPAC name of 6-hydroxy-4-[(4-methylsulfonylphenyl)methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid (CID 138512849) is 6-hydroxy-4-[(4-methylsulfonylphenyl)methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid.
What is the SMILES notation for 6-hydroxy-4-[(4-methylsulfonylphenyl)methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid?
The canonical SMILES for 6-hydroxy-4-[(4-methylsulfonylphenyl)methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid is CS(=O)(=O)c1ccc(Cn2c(=O)c(O)c(C(=O)O)c3sccc32)cc1.
What is the InChIKey of 6-hydroxy-4-[(4-methylsulfonylphenyl)methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid?
The InChIKey is FINSMKXMECPLRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO6S2/c1-25(22,23)10-4-2-9(3-5-10)8-17-11-6-7-24-14(11)12(16(20)21)13(18)15(17)19/h2-7,18H,8H2,1H3,(H,20,21).
What are the key properties of 6-hydroxy-4-[(4-methylsulfonylphenyl)methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid?
6-hydroxy-4-[(4-methylsulfonylphenyl)methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid has a molecular weight of 379.42 g/mol, XLogP of 1.92, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-4-[(4-methylsulfonylphenyl)methyl]-5-oxothieno[3,2-b]pyridine-7-carboxylic acid is sourced from PubChem (CID 138512849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).