2-[(4-aminophenyl)sulfanylmethyl]pyridine-3-carboxylic acid

C13H12N2O2S — CID 114198329

IUPAC2-[(4-aminophenyl)sulfanylmethyl]pyridine-3-carboxylic acid
SMILESNc1ccc(SCc2ncccc2C(=O)O)cc1
InChIInChI=1S/C13H12N2O2S/c14-9-3-5-10(6-4-9)18-8-12-11(13(16)17)2-1-7-15-12/h1-7H,8,14H2,(H,16,17)
InChIKeyQZBBQJITBGTSQQ-UHFFFAOYSA-N
MW260.32 g/mol
LogP2.65
Rot. Bonds4

About 2-[(4-aminophenyl)sulfanylmethyl]pyridine-3-carboxylic acid

2-[(4-aminophenyl)sulfanylmethyl]pyridine-3-carboxylic acid (PubChem CID 114198329) has the molecular formula C13H12N2O2S and a molecular weight of 260.32 g/mol. Its IUPAC name is 2-[(4-aminophenyl)sulfanylmethyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[(4-aminophenyl)sulfanylmethyl]pyridine-3-carboxylic acid
PubChem CID114198329
Molecular FormulaC13H12N2O2S
Molecular Weight260.32 g/mol
Exact Mass260.06
IUPAC Name2-[(4-aminophenyl)sulfanylmethyl]pyridine-3-carboxylic acid
SMILESNc1ccc(SCc2ncccc2C(=O)O)cc1
InChIInChI=1S/C13H12N2O2S/c14-9-3-5-10(6-4-9)18-8-12-11(13(16)17)2-1-7-15-12/h1-7H,8,14H2,(H,16,17)
InChIKeyQZBBQJITBGTSQQ-UHFFFAOYSA-N
XLogP2.65
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.32
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(4-aminophenyl)sulfanylmethyl]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

Related Compounds

2-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]pyridine-3-carboxylic acid
CID 114198323
2-(aminooxymethyl)pyridine-3-carboxylic acid
CID 127018679
2-(chloromethyl)pyridine-3-carboxylic acid
CID 19829123
2-[(2,5-difluorophenyl)sulfanylmethyl]pyridine-3-carboxylic acid
CID 114198319
2-(2-methylpropyl)pyridine-3-carboxylic acid
CID 83914927
2-(2-acetyloxyethyl)pyridine-3-carboxylic acid
CID 166055626
2-[2-(4-methylphenyl)sulfanylethylsulfanyl]pyridine-3-carboxylic acid
CID 43240998
2-[[5-(carboxymethyl)-4-methyl-1,3-thiazol-2-yl]sulfanylmethyl]pyridine-3-carboxylic acid
CID 19066126
2-chloro-5-[(2-chloro-3-pyridinyl)methylsulfanyl]benzoic acid
CID 113371599
2-(2-aminoethylsulfanyl)pyridine-3-carboxylic acid;hydrochloride
CID 70452935
2-[(2S)-3-carboxy-2-methylpropyl]pyridine-3-carboxylic acid
CID 163000699
2-(2-anilino-2-oxoethyl)pyridine-3-carboxylic acid
CID 22307391

Frequently Asked Questions

What is the IUPAC name of 2-[(4-aminophenyl)sulfanylmethyl]pyridine-3-carboxylic acid?
The IUPAC name of 2-[(4-aminophenyl)sulfanylmethyl]pyridine-3-carboxylic acid (CID 114198329) is 2-[(4-aminophenyl)sulfanylmethyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[(4-aminophenyl)sulfanylmethyl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[(4-aminophenyl)sulfanylmethyl]pyridine-3-carboxylic acid is Nc1ccc(SCc2ncccc2C(=O)O)cc1.
What is the InChIKey of 2-[(4-aminophenyl)sulfanylmethyl]pyridine-3-carboxylic acid?
The InChIKey is QZBBQJITBGTSQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2S/c14-9-3-5-10(6-4-9)18-8-12-11(13(16)17)2-1-7-15-12/h1-7H,8,14H2,(H,16,17).
What are the key properties of 2-[(4-aminophenyl)sulfanylmethyl]pyridine-3-carboxylic acid?
2-[(4-aminophenyl)sulfanylmethyl]pyridine-3-carboxylic acid has a molecular weight of 260.32 g/mol, XLogP of 2.65, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-aminophenyl)sulfanylmethyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 114198329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).