2-(5-ethylthiophen-2-yl)-6,8-dimethylquinoline-4-carbonyl chloride

• ChemBase ID: 56451
• Molecular Formular: C18H16ClNOS
• Molecular Mass: 329.84374
• Monoisotopic Mass: 329.06411282
• SMILES: n1c2c(c(cc1c1sc(cc1)CC)C(=O)Cl)cc(cc2C)C
• Canonical SMILES: CCc1ccc(s1)c1cc(C(=O)Cl)c2c(n1)c(C)cc(c2)C
• InChI: InChI=1S/C18H16ClNOS/c1-4-12-5-6-16(22-12)15-9-14(18(19)21)13-8-10(2)7-11(3)17(13)20-15/h5-9H,4H2,1-3H3
• InChIKey: CQLHJNJNQCBXTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-ethylthiophen-2-yl)-6,8-dimethylquinoline-4-carbonyl chloride
• IUPAC Traditional name: 2-(5-ethylthiophen-2-yl)-6,8-dimethylquinoline-4-carbonyl chloride
• Synonyms: 2-(5-Ethyl-2-thienyl)-6,8-dimethylquinoline-4-carbonyl chloride

Database IDs

• MDL Number: MFCD03421231
• PubChem SID: 162061214
• PubChem CID: 46779355

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.2493052
• LogD (pH = 7.4): 6.249309
• Log P: 6.249309
• Molar Refractivity: 92.4108 cm^3
• Polarizability: 37.45335 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false