2-(5-ethylthiophen-2-yl)-7,8-dimethylquinoline-4-carboxylic acid

• ChemBase ID: 57075
• Molecular Formular: C18H17NO2S
• Molecular Mass: 311.39808
• Monoisotopic Mass: 311.09799979
• SMILES: c1c(c(c2c(c1)c(cc(n2)c1ccc(s1)CC)C(=O)O)C)C
• Canonical SMILES: CCc1ccc(s1)c1cc(C(=O)O)c2c(n1)c(C)c(cc2)C
• InChI: InChI=1S/C18H17NO2S/c1-4-12-6-8-16(22-12)15-9-14(18(20)21)13-7-5-10(2)11(3)17(13)19-15/h5-9H,4H2,1-3H3,(H,20,21)
• InChIKey: NZTBYOFYMDCFGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-ethylthiophen-2-yl)-7,8-dimethylquinoline-4-carboxylic acid
• IUPAC Traditional name: 2-(5-ethylthiophen-2-yl)-7,8-dimethylquinoline-4-carboxylic acid
• Synonyms: 2-(5-Ethyl-2-thienyl)-7,8-dimethylquinoline-4-carboxylic acid

Database IDs

• MDL Number: MFCD05175062
• PubChem SID: 162061838
• PubChem CID: 3641913

CALCULATED PROPERTIES

• Acid pKa: 3.579263
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7981741
• LogD (pH = 7.4): 2.3649678
• Log P: 5.7159796
• Molar Refractivity: 88.5523 cm^3
• Polarizability: 36.04419 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