ethyl 4-chloro-2-(methylsulfanyl)-8-(trifluoromethyl)quinoline-3-carboxylate

• ChemBase ID: 95938
• Molecular Formular: C14H11ClF3NO2S
• Molecular Mass: 349.7558496
• Monoisotopic Mass: 349.01511194
• SMILES: n1c(c(c(c2cccc(c12)C(F)(F)F)Cl)C(=O)OCC)SC
• Canonical SMILES: CCOC(=O)c1c(SC)nc2c(c1Cl)cccc2C(F)(F)F
• InChI: InChI=1S/C14H11ClF3NO2S/c1-3-21-13(20)9-10(15)7-5-4-6-8(14(16,17)18)11(7)19-12(9)22-2/h4-6H,3H2,1-2H3
• InChIKey: IWNUVTBXLDFTOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-chloro-2-(methylsulfanyl)-8-(trifluoromethyl)quinoline-3-carboxylate
• IUPAC Traditional name: ethyl 4-chloro-2-(methylsulfanyl)-8-(trifluoromethyl)quinoline-3-carboxylate
• Synonyms: ethyl 4-chloro-2-(methylthio)-8-(trifluoromethyl)quinoline-3-carboxylate

Database IDs

• MDL Number: MFCD00276617
• PubChem SID: 162082587
• PubChem CID: 2780669

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.1957526
• LogD (pH = 7.4): 5.195753
• Log P: 5.195753
• Molar Refractivity: 80.6041 cm^3
• Polarizability: 31.130543 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false