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

• ChemBase ID: 56452
• Molecular Formular: C16H11Cl2NOS
• Molecular Mass: 336.23564
• Monoisotopic Mass: 334.99384034
• SMILES: n1c2c(c(cc1c1sc(cc1)Cl)C(=O)Cl)cc(cc2C)C
• Canonical SMILES: Cc1cc(C)c2c(c1)c(cc(n2)c1ccc(s1)Cl)C(=O)Cl
• InChI: InChI=1S/C16H11Cl2NOS/c1-8-5-9(2)15-10(6-8)11(16(18)20)7-12(19-15)13-3-4-14(17)21-13/h3-7H,1-2H3
• InChIKey: PUSZUOFFDAZFNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03421232
• PubChem SID: 162061215
• PubChem CID: 46779356

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.92892
• LogD (pH = 7.4): 5.9289203
• Log P: 5.9289203
• Molar Refractivity: 86.7952 cm^3
• Polarizability: 35.7498 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