2-(5-methylthiophen-2-yl)quinoline-4-carbonyl chloride

• ChemBase ID: 56343
• Molecular Formular: C15H10ClNOS
• Molecular Mass: 287.764
• Monoisotopic Mass: 287.01716263
• SMILES: c1(cc(c2sc(cc2)C)nc2c1cccc2)C(=O)Cl
• Canonical SMILES: Cc1ccc(s1)c1nc2ccccc2c(c1)C(=O)Cl
• InChI: InChI=1S/C15H10ClNOS/c1-9-6-7-14(19-9)13-8-11(15(16)18)10-4-2-3-5-12(10)17-13/h2-8H,1H3
• InChIKey: KYQCZMFNTYBWOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-methylthiophen-2-yl)quinoline-4-carbonyl chloride
• IUPAC Traditional name: 2-(5-methylthiophen-2-yl)quinoline-4-carbonyl chloride
• Synonyms: 2-(5-Methyl-2-thienyl)quinoline-4-carbonyl chloride

Database IDs

• MDL Number: MFCD03421083
• PubChem SID: 162061106
• PubChem CID: 46779249

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.7778945
• LogD (pH = 7.4): 4.7778974
• Log P: 4.7778974
• Molar Refractivity: 77.8044 cm^3
• Polarizability: 32.07871 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false