8-chloro-2-(5-methylthiophen-2-yl)quinoline-4-carbonyl chloride

• ChemBase ID: 56613
• Molecular Formular: C15H9Cl2NOS
• Molecular Mass: 322.20906
• Monoisotopic Mass: 320.97819027
• SMILES: n1c2c(c(cc1c1sc(cc1)C)C(=O)Cl)cccc2Cl
• Canonical SMILES: Cc1ccc(s1)c1cc(C(=O)Cl)c2c(n1)c(Cl)ccc2
• InChI: InChI=1S/C15H9Cl2NOS/c1-8-5-6-13(20-8)12-7-10(15(17)19)9-3-2-4-11(16)14(9)18-12/h2-7H,1H3
• InChIKey: HHTCIGNEXUTOHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-chloro-2-(5-methylthiophen-2-yl)quinoline-4-carbonyl chloride
• IUPAC Traditional name: 8-chloro-2-(5-methylthiophen-2-yl)quinoline-4-carbonyl chloride
• Synonyms: 8-Chloro-2-(5-methyl-2-thienyl)quinoline-4-carbonyl chloride

Database IDs

• MDL Number: MFCD03422891
• PubChem SID: 162061376
• PubChem CID: 46779511

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.3819423
• LogD (pH = 7.4): 5.3819423
• Log P: 5.3819423
• Molar Refractivity: 82.6092 cm^3
• Polarizability: 33.94971 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