6-ethyl-2-(5-ethylthiophen-2-yl)quinoline-4-carboxylic acid

• ChemBase ID: 25641
• Molecular Formular: C18H17NO2S
• Molecular Mass: 311.39808
• Monoisotopic Mass: 311.09799979
• SMILES: c1(c2c(nc(c3sc(cc3)CC)c1)ccc(c2)CC)C(=O)O
• Canonical SMILES: CCc1ccc(s1)c1nc2ccc(cc2c(c1)C(=O)O)CC
• InChI: InChI=1S/C18H17NO2S/c1-3-11-5-7-15-13(9-11)14(18(20)21)10-16(19-15)17-8-6-12(4-2)22-17/h5-10H,3-4H2,1-2H3,(H,20,21)
• InChIKey: GEXMGOSMBLWCRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethyl-2-(5-ethylthiophen-2-yl)quinoline-4-carboxylic acid
• IUPAC Traditional name: 6-ethyl-2-(5-ethylthiophen-2-yl)quinoline-4-carboxylic acid
• Synonyms: 6-Ethyl-2-(5-ethylthien-2-yl)quinoline-4-carboxylic acid

Database IDs

• MDL Number: MFCD03422003
• PubChem SID: 160988948
• PubChem CID: 5040175

CALCULATED PROPERTIES

• Acid pKa: 3.5713308
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7227685
• LogD (pH = 7.4): 2.2938323
• Log P: 5.6471267
• Molar Refractivity: 88.1121 cm^3
• Polarizability: 36.12381 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false