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

• ChemBase ID: 116056
• Molecular Formular: C9H10ClNOS
• Molecular Mass: 215.6998
• Monoisotopic Mass: 215.01716263
• SMILES: N1(Cc2c(scc2)CC1)C(=O)CCl
• Canonical SMILES: ClCC(=O)N1CCc2c(C1)ccs2
• InChI: InChI=1S/C9H10ClNOS/c10-5-9(12)11-3-1-8-7(6-11)2-4-13-8/h2,4H,1,3,5-6H2
• InChIKey: QSRTWFRGDFZQPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08729230
• PubChem SID: 162100510
• PubChem CID: 16227666

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.6316506
• LogD (pH = 7.4): 1.6316506
• Log P: 1.6316506
• Molar Refractivity: 53.935 cm^3
• Polarizability: 20.552835 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.855
• Hydrophobicity(logP): 0.9

Product Information

• Purity: 95%; 95+%