7-chloro-8-methyl-2-(thiophen-2-yl)quinoline-4-carbonyl chloride

• ChemBase ID: 56612
• Molecular Formular: C15H9Cl2NOS
• Molecular Mass: 322.20906
• Monoisotopic Mass: 320.97819027
• SMILES: c12nc(cc(c1ccc(c2C)Cl)C(=O)Cl)c1sccc1
• Canonical SMILES: ClC(=O)c1cc(nc2c1ccc(c2C)Cl)c1cccs1
• InChI: InChI=1S/C15H9Cl2NOS/c1-8-11(16)5-4-9-10(15(17)19)7-12(18-14(8)9)13-3-2-6-20-13/h2-7H,1H3
• InChIKey: RYYCHDHBVUHXEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-8-methyl-2-(thiophen-2-yl)quinoline-4-carbonyl chloride
• IUPAC Traditional name: 7-chloro-8-methyl-2-(thiophen-2-yl)quinoline-4-carbonyl chloride
• Synonyms: 7-Chloro-8-methyl-2-(2-thienyl)quinoline-4-carbonyl chloride

Database IDs

• MDL Number: MFCD03422890
• PubChem SID: 162061375
• PubChem CID: 46779510

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.2495027
• LogD (pH = 7.4): 5.2495027
• Log P: 5.2495027
• Molar Refractivity: 82.5941 cm^3
• Polarizability: 33.93214 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