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

• ChemBase ID: 25605
• Molecular Formular: C17H14ClNO2S
• Molecular Mass: 331.81656
• Monoisotopic Mass: 331.04337737
• SMILES: c12nc(c3sc(cc3)CC)cc(c1ccc(c2C)Cl)C(=O)O
• Canonical SMILES: CCc1ccc(s1)c1cc(C(=O)O)c2c(n1)c(C)c(cc2)Cl
• InChI: InChI=1S/C17H14ClNO2S/c1-3-10-4-7-15(22-10)14-8-12(17(20)21)11-5-6-13(18)9(2)16(11)19-14/h4-8H,3H2,1-2H3,(H,20,21)
• InChIKey: GPSLJCVHQOCPHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-2-(5-ethylthiophen-2-yl)-8-methylquinoline-4-carboxylic acid
• IUPAC Traditional name: 7-chloro-2-(5-ethylthiophen-2-yl)-8-methylquinoline-4-carboxylic acid
• Synonyms: 7-Chloro-2-(5-ethylthien-2-yl)-8-methylquinoline-4-carboxylic acid

Database IDs

• MDL Number: MFCD03422170
• PubChem SID: 160988912
• PubChem CID: 3678388

CALCULATED PROPERTIES

• Acid pKa: 3.5757003
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8876545
• LogD (pH = 7.4): 2.4551828
• Log P: 5.8066025
• Molar Refractivity: 88.3159 cm^3
• Polarizability: 36.118374 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