ethyl 4,8-dichloro-2-(methylsulfanyl)quinoline-3-carboxylate

• ChemBase ID: 82911
• Molecular Formular: C13H11Cl2NO2S
• Molecular Mass: 316.20294
• Monoisotopic Mass: 314.98875496
• SMILES: n1c(c(c(c2cccc(c12)Cl)Cl)C(=O)OCC)SC
• Canonical SMILES: CCOC(=O)c1c(SC)nc2c(c1Cl)cccc2Cl
• InChI: InChI=1S/C13H11Cl2NO2S/c1-3-18-13(17)9-10(15)7-5-4-6-8(14)11(7)16-12(9)19-2/h4-6H,3H2,1-2H3
• InChIKey: NTZFNBKKGWZLQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00276615
• PubChem SID: 162070030
• PubChem CID: 2779287

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.921949
• LogD (pH = 7.4): 4.9219494
• Log P: 4.9219494
• Molar Refractivity: 79.4352 cm^3
• Polarizability: 31.91548 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true