6-acetyl-2-amino-N-methyl-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxamide

• ChemBase ID: 116130
• Molecular Formular: C11H15N3O2S
• Molecular Mass: 253.3207
• Monoisotopic Mass: 253.08849774
• SMILES: c1(c(sc2c1CCN(C2)C(=O)C)N)C(=O)NC
• Canonical SMILES: CNC(=O)c1c(N)sc2c1CCN(C2)C(=O)C
• InChI: InChI=1S/C11H15N3O2S/c1-6(15)14-4-3-7-8(5-14)17-10(12)9(7)11(16)13-2/h3-5,12H2,1-2H3,(H,13,16)
• InChIKey: WLLGDHSIQCDRFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-acetyl-2-amino-N-methyl-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxamide
• IUPAC Traditional name: 6-acetyl-2-amino-N-methyl-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxamide
• Synonyms: 6-acetyl-2-amino-N-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxamide

Database IDs

• MDL Number: MFCD21091911
• PubChem SID: 162101657
• PubChem CID: 56724839

CALCULATED PROPERTIES

• Acid pKa: 15.243524
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.15569279
• LogD (pH = 7.4): 0.15569317
• Log P: 0.15569317
• Molar Refractivity: 66.9068 cm^3
• Polarizability: 24.572838 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.437

Product Information

• Purity: 95+%