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

• ChemBase ID: 243129
• Molecular Formular: C11H12ClNO2S
• Molecular Mass: 257.73648
• Monoisotopic Mass: 257.02772731
• SMILES: c12c(sc(c1)C(=O)CCl)CCN(C2)C(=O)C
• Canonical SMILES: ClCC(=O)c1cc2c(s1)CCN(C2)C(=O)C
• InChI: InChI=1S/C11H12ClNO2S/c1-7(14)13-3-2-10-8(6-13)4-11(16-10)9(15)5-12/h4H,2-3,5-6H2,1H3
• InChIKey: JQOGBRLFUNTMLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-acetyl-4H,5H,6H,7H-thieno[3,2-c]pyridin-2-yl}-2-chloroethan-1-one
• IUPAC Traditional name: 1-{5-acetyl-4H,6H,7H-thieno[3,2-c]pyridin-2-yl}-2-chloroethanone
• Synonyms: 1-{5-acetyl-4H,5H,6H,7H-thieno[3,2-c]pyridin-2-yl}-2-chloroethan-1-one

Database IDs

• MDL Number: MFCD22578599
• PubChem SID: 164299039
• PubChem CID: 71757175

CALCULATED PROPERTIES

• Acid pKa: 14.156903
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3217374
• LogD (pH = 7.4): 1.3217375
• Log P: 1.3217375
• Molar Refractivity: 64.1219 cm^3
• Polarizability: 24.336658 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.031

Product Information

• Purity: 95%