2-(2,5-dimethylthiophen-3-yl)-6-methylquinoline-4-carboxylic acid

• ChemBase ID: 57041
• Molecular Formular: C17H15NO2S
• Molecular Mass: 297.3715
• Monoisotopic Mass: 297.08234973
• SMILES: c1(ccc2c(c1)c(cc(n2)c1c(sc(c1)C)C)C(=O)O)C
• Canonical SMILES: Cc1cc(c(s1)C)c1nc2ccc(cc2c(c1)C(=O)O)C
• InChI: InChI=1S/C17H15NO2S/c1-9-4-5-15-13(6-9)14(17(19)20)8-16(18-15)12-7-10(2)21-11(12)3/h4-8H,1-3H3,(H,19,20)
• InChIKey: GYXOTEIZJASUHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,5-dimethylthiophen-3-yl)-6-methylquinoline-4-carboxylic acid
• IUPAC Traditional name: 2-(2,5-dimethylthiophen-3-yl)-6-methylquinoline-4-carboxylic acid
• Synonyms: 2-(2,5-Dimethyl-3-thienyl)-6-methylquinoline-4-carboxylic acid

Database IDs

• MDL Number: MFCD03420004
• PubChem SID: 162061804
• PubChem CID: 3952158

CALCULATED PROPERTIES

• Acid pKa: 3.5778728
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.486337
• LogD (pH = 7.4): 2.0550926
• Log P: 5.407144
• Molar Refractivity: 84.2593 cm^3
• Polarizability: 34.18794 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false