2-(2,5-dimethylthiophen-3-yl)-6-methylquinoline-4-carbonyl chloride

• ChemBase ID: 57109
• Molecular Formular: C17H14ClNOS
• Molecular Mass: 315.81716
• Monoisotopic Mass: 315.04846275
• SMILES: c1(ccc2c(c1)c(cc(n2)c1c(sc(c1)C)C)C(=O)Cl)C
• Canonical SMILES: Cc1cc(c(s1)C)c1nc2ccc(cc2c(c1)C(=O)Cl)C
• InChI: InChI=1S/C17H14ClNOS/c1-9-4-5-15-13(6-9)14(17(18)20)8-16(19-15)12-7-10(2)21-11(12)3/h4-8H,1-3H3
• InChIKey: QWBGWMPVSKCONZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,5-dimethylthiophen-3-yl)-6-methylquinoline-4-carbonyl chloride
• IUPAC Traditional name: 2-(2,5-dimethylthiophen-3-yl)-6-methylquinoline-4-carbonyl chloride
• Synonyms: 2-(2,5-Dimethyl-3-thienyl)-6-methylquinoline-4-carbonyl chloride

Database IDs

• MDL Number: MFCD03421132
• PubChem SID: 162061872
• PubChem CID: 46779786

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.940462
• LogD (pH = 7.4): 5.9404736
• Log P: 5.9404736
• Molar Refractivity: 88.1178 cm^3
• Polarizability: 35.597984 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false