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

• ChemBase ID: 56345
• Molecular Formular: C14H7Cl2NOS
• Molecular Mass: 308.18248
• Monoisotopic Mass: 306.96254021
• SMILES: c1(sc(cc1)Cl)c1nc2c(c(c1)C(=O)Cl)cccc2
• Canonical SMILES: Clc1ccc(s1)c1nc2ccccc2c(c1)C(=O)Cl
• InChI: InChI=1S/C14H7Cl2NOS/c15-13-6-5-12(19-13)11-7-9(14(16)18)8-3-1-2-4-10(8)17-11/h1-7H
• InChIKey: TXJFAGRDZKPZGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03421085
• PubChem SID: 162061108
• PubChem CID: 46779251

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.902077
• LogD (pH = 7.4): 4.902077
• Log P: 4.902077
• Molar Refractivity: 76.7128 cm^3
• Polarizability: 32.223846 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false