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

• ChemBase ID: 56631
• Molecular Formular: C17H14ClNOS
• Molecular Mass: 315.81716
• Monoisotopic Mass: 315.04846275
• SMILES: c1(c2c(nc(c3sc(cc3)C)c1)ccc(c2)CC)C(=O)Cl
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)c1ccc(s1)C)C(=O)Cl
• InChI: InChI=1S/C17H14ClNOS/c1-3-11-5-6-14-12(8-11)13(17(18)20)9-15(19-14)16-7-4-10(2)21-16/h4-9H,3H2,1-2H3
• InChIKey: HACLTKPSGKHZMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethyl-2-(5-methylthiophen-2-yl)quinoline-4-carbonyl chloride
• IUPAC Traditional name: 6-ethyl-2-(5-methylthiophen-2-yl)quinoline-4-carbonyl chloride
• Synonyms: 6-Ethyl-2-(5-methyl-2-thienyl)quinoline-4-carbonyl chloride

Database IDs

• MDL Number: MFCD12197799
• PubChem SID: 162061394
• PubChem CID: 46779550

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.7358837
• LogD (pH = 7.4): 5.7358875
• Log P: 5.7358875
• Molar Refractivity: 87.4466 cm^3
• Polarizability: 35.687397 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false