2-(5-ethylthiophen-2-yl)-8-methylquinoline-4-carbonyl chloride

• ChemBase ID: 56411
• Molecular Formular: C17H14ClNOS
• Molecular Mass: 315.81716
• Monoisotopic Mass: 315.04846275
• SMILES: n1c2c(c(cc1c1sc(cc1)CC)C(=O)Cl)cccc2C
• Canonical SMILES: CCc1ccc(s1)c1cc(C(=O)Cl)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C17H14ClNOS/c1-3-11-7-8-15(21-11)14-9-13(17(18)20)12-6-4-5-10(2)16(12)19-14/h4-9H,3H2,1-2H3
• InChIKey: CRVKYYSTIPMJNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-ethylthiophen-2-yl)-8-methylquinoline-4-carbonyl chloride
• IUPAC Traditional name: 2-(5-ethylthiophen-2-yl)-8-methylquinoline-4-carbonyl chloride
• Synonyms: 2-(5-Ethyl-2-thienyl)-8-methylquinoline-4-carbonyl chloride

Database IDs

• MDL Number: MFCD03421183
• PubChem SID: 162061174
• PubChem CID: 46779315

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.7358847
• LogD (pH = 7.4): 5.7358875
• Log P: 5.7358875
• Molar Refractivity: 87.3696 cm^3
• Polarizability: 35.689354 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