2-(5-chlorothiophen-2-yl)-6-methylquinoline-4-carbonyl chloride

• ChemBase ID: 56377
• Molecular Formular: C15H9Cl2NOS
• Molecular Mass: 322.20906
• Monoisotopic Mass: 320.97819027
• SMILES: c1(c2c(nc(c3sc(cc3)Cl)c1)ccc(c2)C)C(=O)Cl
• Canonical SMILES: Cc1ccc2c(c1)c(cc(n2)c1ccc(s1)Cl)C(=O)Cl
• InChI: InChI=1S/C15H9Cl2NOS/c1-8-2-3-11-9(6-8)10(15(17)19)7-12(18-11)13-4-5-14(16)20-13/h2-7H,1H3
• InChIKey: SMBWXAHJFXRFAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03421136
• PubChem SID: 162061140
• PubChem CID: 46779281

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.4154983
• LogD (pH = 7.4): 5.4154987
• Log P: 5.4154987
• Molar Refractivity: 81.754 cm^3
• Polarizability: 33.986126 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