2-(5-chlorothiophen-2-yl)-7,8-dimethylquinoline-4-carbonyl chloride

• ChemBase ID: 57136
• Molecular Formular: C16H11Cl2NOS
• Molecular Mass: 336.23564
• Monoisotopic Mass: 334.99384034
• SMILES: c1c(c(c2c(c1)c(cc(n2)c1ccc(s1)Cl)C(=O)Cl)C)C
• Canonical SMILES: Clc1ccc(s1)c1cc(C(=O)Cl)c2c(n1)c(C)c(cc2)C
• InChI: InChI=1S/C16H11Cl2NOS/c1-8-3-4-10-11(16(18)20)7-12(19-15(10)9(8)2)13-5-6-14(17)21-13/h3-7H,1-2H3
• InChIKey: PJAWCNPKUFJAAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12198069
• PubChem SID: 162061899
• PubChem CID: 46779818

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.9289193
• LogD (pH = 7.4): 5.9289203
• Log P: 5.9289203
• Molar Refractivity: 86.7952 cm^3
• Polarizability: 35.750202 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