N-{2-acetyl-4,6-dimethylthieno[2,3-b]pyridin-3-yl}-2-chloroacetamide

• ChemBase ID: 249317
• Molecular Formular: C13H13ClN2O2S
• Molecular Mass: 296.77252
• Monoisotopic Mass: 296.03862635
• SMILES: c1(c(sc2c1c(cc(n2)C)C)C(=O)C)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1c(sc2c1c(C)cc(n2)C)C(=O)C
• InChI: InChI=1S/C13H13ClN2O2S/c1-6-4-7(2)15-13-10(6)11(16-9(18)5-14)12(19-13)8(3)17/h4H,5H2,1-3H3,(H,16,18)
• InChIKey: KDSYDKPWWBAQOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-acetyl-4,6-dimethylthieno[2,3-b]pyridin-3-yl}-2-chloroacetamide
• IUPAC Traditional name: N-{2-acetyl-4,6-dimethylthieno[2,3-b]pyridin-3-yl}-2-chloroacetamide
• Synonyms: N-(2-acetyl-4,6-dimethylthieno[2,3-b]pyridin-3-yl)-2-chloroacetamide

Database IDs

• MDL Number: MFCD06655701
• PubChem SID: 164305227
• PubChem CID: 4962274

CALCULATED PROPERTIES

• Acid pKa: 11.199515
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.758077
• LogD (pH = 7.4): 2.758916
• Log P: 2.758993
• Molar Refractivity: 76.6296 cm^3
• Polarizability: 28.979216 Å^3
• Polar Surface Area: 59.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 3.337

Product Information

• Purity: 95%