6-chloro-2-(thiophen-2-yl)quinoline-4-carbonyl chloride

• ChemBase ID: 56492
• Molecular Formular: C14H7Cl2NOS
• Molecular Mass: 308.18248
• Monoisotopic Mass: 306.96254021
• SMILES: c1(c2c(nc(c1)c1sccc1)ccc(c2)Cl)C(=O)Cl
• Canonical SMILES: Clc1ccc2c(c1)c(cc(n2)c1cccs1)C(=O)Cl
• InChI: InChI=1S/C14H7Cl2NOS/c15-8-3-4-11-9(6-8)10(14(16)18)7-12(17-11)13-2-1-5-19-13/h1-7H
• InChIKey: NLYIGYOCUWDUDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2-(thiophen-2-yl)quinoline-4-carbonyl chloride
• IUPAC Traditional name: 6-chloro-2-(thiophen-2-yl)quinoline-4-carbonyl chloride
• Synonyms: 6-Chloro-2-(2-thienyl)quinoline-4-carbonyl chloride

Database IDs

• MDL Number: MFCD03421277
• PubChem SID: 162061255
• PubChem CID: 46779396

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.736081
• LogD (pH = 7.4): 4.7360816
• Log P: 4.7360816
• Molar Refractivity: 77.5529 cm^3
• Polarizability: 32.16418 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