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

• ChemBase ID: 56615
• Molecular Formular: C16H11Cl2NOS
• Molecular Mass: 336.23564
• Monoisotopic Mass: 334.99384034
• SMILES: n1c2c(c(cc1c1sc(cc1)CC)C(=O)Cl)cccc2Cl
• Canonical SMILES: CCc1ccc(s1)c1cc(C(=O)Cl)c2c(n1)c(Cl)ccc2
• InChI: InChI=1S/C16H11Cl2NOS/c1-2-9-6-7-14(21-9)13-8-11(16(18)20)10-4-3-5-12(17)15(10)19-13/h3-8H,2H2,1H3
• InChIKey: CUKGYXOCKHNXRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-chloro-2-(5-ethylthiophen-2-yl)quinoline-4-carbonyl chloride
• IUPAC Traditional name: 8-chloro-2-(5-ethylthiophen-2-yl)quinoline-4-carbonyl chloride
• Synonyms: 8-Chloro-2-(5-ethyl-2-thienyl)quinoline-4-carbonyl chloride

Database IDs

• MDL Number: MFCD03422893
• PubChem SID: 162061378
• PubChem CID: 46779513

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.826511
• LogD (pH = 7.4): 5.826511
• Log P: 5.826511
• Molar Refractivity: 87.1332 cm^3
• Polarizability: 35.79184 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