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

• ChemBase ID: 56344
• Molecular Formular: C16H12ClNOS
• Molecular Mass: 301.79058
• Monoisotopic Mass: 301.03281269
• SMILES: c1(cc(c2sc(cc2)CC)nc2c1cccc2)C(=O)Cl
• Canonical SMILES: CCc1ccc(s1)c1nc2ccccc2c(c1)C(=O)Cl
• InChI: InChI=1S/C16H12ClNOS/c1-2-10-7-8-15(20-10)14-9-12(16(17)19)11-5-3-4-6-13(11)18-14/h3-9H,2H2,1H3
• InChIKey: MBXSSBGCMOHIRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03421084
• PubChem SID: 162061107
• PubChem CID: 46779250

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.222463
• LogD (pH = 7.4): 5.222466
• Log P: 5.222466
• Molar Refractivity: 82.3284 cm^3
• Polarizability: 33.924114 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