2-chloro-1-{4-phenyl-4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}ethan-1-one

• ChemBase ID: 260572
• Molecular Formular: C15H14ClNOS
• Molecular Mass: 291.79576
• Monoisotopic Mass: 291.04846275
• SMILES: N1(C(c2c(scc2)CC1)c1ccccc1)C(=O)CCl
• Canonical SMILES: ClCC(=O)N1CCc2c(C1c1ccccc1)ccs2
• InChI: InChI=1S/C15H14ClNOS/c16-10-14(18)17-8-6-13-12(7-9-19-13)15(17)11-4-2-1-3-5-11/h1-5,7,9,15H,6,8,10H2
• InChIKey: ZHVMATQYQXBYRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-{4-phenyl-4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}ethan-1-one
• IUPAC Traditional name: 2-chloro-1-{4-phenyl-4H,6H,7H-thieno[3,2-c]pyridin-5-yl}ethanone
• Synonyms: 2-chloro-1-{4-phenyl-4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}ethan-1-one

Database IDs

• MDL Number: MFCD18785432
• PubChem SID: 164316482
• PubChem CID: 54592463

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.4158907
• LogD (pH = 7.4): 3.4158907
• Log P: 3.4158907
• Molar Refractivity: 78.2178 cm^3
• Polarizability: 30.080734 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.458

Product Information

• Purity: 95%