7-chloro-2-(5-chlorothiophen-2-yl)-8-methylquinoline-4-carbonyl chloride

• ChemBase ID: 56620
• Molecular Formular: C15H8Cl3NOS
• Molecular Mass: 356.65412
• Monoisotopic Mass: 354.93921792
• SMILES: c12nc(c3sc(cc3)Cl)cc(c1ccc(c2C)Cl)C(=O)Cl
• Canonical SMILES: Clc1ccc(s1)c1cc(C(=O)Cl)c2c(n1)c(C)c(cc2)Cl
• InChI: InChI=1S/C15H8Cl3NOS/c1-7-10(16)3-2-8-9(15(18)20)6-11(19-14(7)8)12-4-5-13(17)21-12/h2-6H,1H3
• InChIKey: OHGQKQLAKONGNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-2-(5-chlorothiophen-2-yl)-8-methylquinoline-4-carbonyl chloride
• IUPAC Traditional name: 7-chloro-2-(5-chlorothiophen-2-yl)-8-methylquinoline-4-carbonyl chloride
• Synonyms: 7-Chloro-2-(5-chloro-2-thienyl)-8-methylquinoline-4-carbonyl chloride

Database IDs

• MDL Number: MFCD03422898
• PubChem SID: 162061383
• PubChem CID: 46779518

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.0195436
• LogD (pH = 7.4): 6.0195436
• Log P: 6.0195436
• Molar Refractivity: 86.5588 cm^3
• Polarizability: 35.866737 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