2-[(2-carboxyphenyl)methylsulfanyl]pyridine-3-carboxylic acid

C14H11NO4S — CID 2397339

IUPAC2-[(2-carboxyphenyl)methylsulfanyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1ccccc1CSc1ncccc1C(=O)O
InChIInChI=1S/C14H11NO4S/c16-13(17)10-5-2-1-4-9(10)8-20-12-11(14(18)19)6-3-7-15-12/h1-7H,8H2,(H,16,17)(H,18,19)
InChIKeyRLXLTUONYCYRTF-UHFFFAOYSA-N
MW289.31 g/mol
LogP2.77
Rot. Bonds5

About 2-[(2-carboxyphenyl)methylsulfanyl]pyridine-3-carboxylic acid

2-[(2-carboxyphenyl)methylsulfanyl]pyridine-3-carboxylic acid (PubChem CID 2397339) has the molecular formula C14H11NO4S and a molecular weight of 289.31 g/mol. Its IUPAC name is 2-[(2-carboxyphenyl)methylsulfanyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[(2-carboxyphenyl)methylsulfanyl]pyridine-3-carboxylic acid
PubChem CID2397339
Molecular FormulaC14H11NO4S
Molecular Weight289.31 g/mol
Exact Mass289.04
IUPAC Name2-[(2-carboxyphenyl)methylsulfanyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1ccccc1CSc1ncccc1C(=O)O
InChIInChI=1S/C14H11NO4S/c16-13(17)10-5-2-1-4-9(10)8-20-12-11(14(18)19)6-3-7-15-12/h1-7H,8H2,(H,16,17)(H,18,19)
InChIKeyRLXLTUONYCYRTF-UHFFFAOYSA-N
XLogP2.77
TPSA87.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.31
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[(2-carboxyphenyl)methylsulfanyl]pyridine-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-[(2-carboxyphenyl)methylsulfanyl]pyridine-3-carboxylic acid?
The IUPAC name of 2-[(2-carboxyphenyl)methylsulfanyl]pyridine-3-carboxylic acid (CID 2397339) is 2-[(2-carboxyphenyl)methylsulfanyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[(2-carboxyphenyl)methylsulfanyl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[(2-carboxyphenyl)methylsulfanyl]pyridine-3-carboxylic acid is O=C(O)c1ccccc1CSc1ncccc1C(=O)O.
What is the InChIKey of 2-[(2-carboxyphenyl)methylsulfanyl]pyridine-3-carboxylic acid?
The InChIKey is RLXLTUONYCYRTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO4S/c16-13(17)10-5-2-1-4-9(10)8-20-12-11(14(18)19)6-3-7-15-12/h1-7H,8H2,(H,16,17)(H,18,19).
What are the key properties of 2-[(2-carboxyphenyl)methylsulfanyl]pyridine-3-carboxylic acid?
2-[(2-carboxyphenyl)methylsulfanyl]pyridine-3-carboxylic acid has a molecular weight of 289.31 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-carboxyphenyl)methylsulfanyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 2397339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).