6-chloro-2-(5-ethylthiophen-2-yl)quinoline-4-carbonyl chloride

• ChemBase ID: 56494
• Molecular Formular: C16H11Cl2NOS
• Molecular Mass: 336.23564
• Monoisotopic Mass: 334.99384034
• SMILES: c1(c2c(nc(c3sc(cc3)CC)c1)ccc(c2)Cl)C(=O)Cl
• Canonical SMILES: CCc1ccc(s1)c1nc2ccc(cc2c(c1)C(=O)Cl)Cl
• InChI: InChI=1S/C16H11Cl2NOS/c1-2-10-4-6-15(21-10)14-8-12(16(18)20)11-7-9(17)3-5-13(11)19-14/h3-8H,2H2,1H3
• InChIKey: DZGQCDIUZWCFJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2-(5-ethylthiophen-2-yl)quinoline-4-carbonyl chloride
• IUPAC Traditional name: 6-chloro-2-(5-ethylthiophen-2-yl)quinoline-4-carbonyl chloride
• Synonyms: 6-Chloro-2-(5-ethyl-2-thienyl)quinoline-4-carbonyl chloride

Database IDs

• MDL Number: MFCD03421279
• PubChem SID: 162061257
• PubChem CID: 46779398

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.8265104
• LogD (pH = 7.4): 5.826511
• Log P: 5.826511
• Molar Refractivity: 87.1332 cm^3
• Polarizability: 35.765793 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