6,8-dimethyl-2-(5-methylthiophen-2-yl)quinoline-4-carbonyl chloride

• ChemBase ID: 56450
• Molecular Formular: C17H14ClNOS
• Molecular Mass: 315.81716
• Monoisotopic Mass: 315.04846275
• SMILES: n1c2c(c(cc1c1sc(cc1)C)C(=O)Cl)cc(cc2C)C
• Canonical SMILES: Cc1ccc(s1)c1cc(C(=O)Cl)c2c(n1)c(C)cc(c2)C
• InChI: InChI=1S/C17H14ClNOS/c1-9-6-10(2)16-12(7-9)13(17(18)20)8-14(19-16)15-5-4-11(3)21-15/h4-8H,1-3H3
• InChIKey: KZVVIFLXXJJJEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,8-dimethyl-2-(5-methylthiophen-2-yl)quinoline-4-carbonyl chloride
• IUPAC Traditional name: 6,8-dimethyl-2-(5-methylthiophen-2-yl)quinoline-4-carbonyl chloride
• Synonyms: 6,8-Dimethyl-2-(5-methyl-2-thienyl)quinoline-4-carbonyl chloride

Database IDs

• MDL Number: MFCD03421230
• PubChem SID: 162061213
• PubChem CID: 46779354

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.804736
• LogD (pH = 7.4): 5.8047404
• Log P: 5.8047404
• Molar Refractivity: 87.8868 cm^3
• Polarizability: 35.607864 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false