2-(5-ethylthiophen-2-yl)-8-methylquinoline-4-carboxylic acid

• ChemBase ID: 25377
• Molecular Formular: C17H15NO2S
• Molecular Mass: 297.3715
• Monoisotopic Mass: 297.08234973
• SMILES: n1c2c(c(cc1c1sc(cc1)CC)C(=O)O)cccc2C
• Canonical SMILES: CCc1ccc(s1)c1cc(C(=O)O)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C17H15NO2S/c1-3-11-7-8-15(21-11)14-9-13(17(19)20)12-6-4-5-10(2)16(12)18-14/h4-9H,3H2,1-2H3,(H,19,20)
• InChIKey: QKWLXGLRSOUDTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-ethylthiophen-2-yl)-8-methylquinoline-4-carboxylic acid
• IUPAC Traditional name: 2-(5-ethylthiophen-2-yl)-8-methylquinoline-4-carboxylic acid
• Synonyms: 2-(5-Ethylthien-2-yl)-8-methylquinoline-4-carboxylic acid

Database IDs

• MDL Number: MFCD03075233
• PubChem SID: 160988684
• PubChem CID: 4133713

CALCULATED PROPERTIES

• Acid pKa: 3.5758376
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2828622
• LogD (pH = 7.4): 1.850881
• Log P: 5.202558
• Molar Refractivity: 83.5111 cm^3
• Polarizability: 34.279736 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false