2-{2-[(4-methylquinolin-2-yl)sulfanyl]acetamido}benzoic acid

• ChemBase ID: 231296
• Molecular Formular: C19H16N2O3S
• Molecular Mass: 352.40694
• Monoisotopic Mass: 352.08816338
• SMILES: c1(c(NC(=O)CSc2nc3c(c(c2)C)cccc3)cccc1)C(=O)O
• Canonical SMILES: O=C(Nc1ccccc1C(=O)O)CSc1cc(C)c2c(n1)cccc2
• InChI: InChI=1S/C19H16N2O3S/c1-12-10-18(21-15-8-4-2-6-13(12)15)25-11-17(22)20-16-9-5-3-7-14(16)19(23)24/h2-10H,11H2,1H3,(H,20,22)(H,23,24)
• InChIKey: BIFSOUIPRXMJCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(4-methylquinolin-2-yl)sulfanyl]acetamido}benzoic acid
• IUPAC Traditional name: 2-{2-[(4-methylquinolin-2-yl)sulfanyl]acetamido}benzoic acid
• Synonyms: 2-[2-(4-Methyl-quinolin-2-ylsulfanyl)-acetylamino]-benzoic acid

Database IDs

• MDL Number: MFCD03965219
• PubChem SID: 164287206
• PubChem CID: 2385866

CALCULATED PROPERTIES

• Acid pKa: 3.851112
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.8389168
• LogD (pH = 7.4): 1.4195548
• Log P: 4.0762463
• Molar Refractivity: 99.8586 cm^3
• Polarizability: 38.562096 Å^3
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.872

Product Information

• Purity: 95%