2-(3,4-dimethylphenyl)sulfanylpyridine-3-carboxylic acid

C14H13NO2S — CID 2454959

IUPAC2-(3,4-dimethylphenyl)sulfanylpyridine-3-carboxylic acid
SMILESCc1ccc(Sc2ncccc2C(=O)O)cc1C
InChIInChI=1S/C14H13NO2S/c1-9-5-6-11(8-10(9)2)18-13-12(14(16)17)4-3-7-15-13/h3-8H,1-2H3,(H,16,17)
InChIKeyCRLOVVXMPXCXPM-UHFFFAOYSA-N
MW259.33 g/mol
LogP3.55
Rot. Bonds3

About 2-(3,4-dimethylphenyl)sulfanylpyridine-3-carboxylic acid

2-(3,4-dimethylphenyl)sulfanylpyridine-3-carboxylic acid (PubChem CID 2454959) has the molecular formula C14H13NO2S and a molecular weight of 259.33 g/mol. Its IUPAC name is 2-(3,4-dimethylphenyl)sulfanylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-(3,4-dimethylphenyl)sulfanylpyridine-3-carboxylic acid
PubChem CID2454959
Molecular FormulaC14H13NO2S
Molecular Weight259.33 g/mol
Exact Mass259.07
IUPAC Name2-(3,4-dimethylphenyl)sulfanylpyridine-3-carboxylic acid
SMILESCc1ccc(Sc2ncccc2C(=O)O)cc1C
InChIInChI=1S/C14H13NO2S/c1-9-5-6-11(8-10(9)2)18-13-12(14(16)17)4-3-7-15-13/h3-8H,1-2H3,(H,16,17)
InChIKeyCRLOVVXMPXCXPM-UHFFFAOYSA-N
XLogP3.55
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(3,4-dimethylphenyl)sulfanylpyridine-3-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 2-(3,4-dimethylphenyl)sulfanylpyridine-3-carboxylic acid?
The IUPAC name of 2-(3,4-dimethylphenyl)sulfanylpyridine-3-carboxylic acid (CID 2454959) is 2-(3,4-dimethylphenyl)sulfanylpyridine-3-carboxylic acid.
What is the SMILES notation for 2-(3,4-dimethylphenyl)sulfanylpyridine-3-carboxylic acid?
The canonical SMILES for 2-(3,4-dimethylphenyl)sulfanylpyridine-3-carboxylic acid is Cc1ccc(Sc2ncccc2C(=O)O)cc1C.
What is the InChIKey of 2-(3,4-dimethylphenyl)sulfanylpyridine-3-carboxylic acid?
The InChIKey is CRLOVVXMPXCXPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO2S/c1-9-5-6-11(8-10(9)2)18-13-12(14(16)17)4-3-7-15-13/h3-8H,1-2H3,(H,16,17).
What are the key properties of 2-(3,4-dimethylphenyl)sulfanylpyridine-3-carboxylic acid?
2-(3,4-dimethylphenyl)sulfanylpyridine-3-carboxylic acid has a molecular weight of 259.33 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylphenyl)sulfanylpyridine-3-carboxylic acid is sourced from PubChem (CID 2454959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).