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

• ChemBase ID: 35461
• Molecular Formular: C10H13N3O2S
• Molecular Mass: 239.29412
• Monoisotopic Mass: 239.07284767
• SMILES: c1(c(sc2c1CCN(C2)C(=O)C)N)C(=O)N
• Canonical SMILES: CC(=O)N1CCc2c(C1)sc(c2C(=O)N)N
• InChI: InChI=1S/C10H13N3O2S/c1-5(14)13-3-2-6-7(4-13)16-10(12)8(6)9(11)15/h2-4,12H2,1H3,(H2,11,15)
• InChIKey: HVAWXSNOFJTABL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 24248-74-6
• MDL Number: MFCD09743162
• PubChem SID: 160998768
• PubChem CID: 25219685

CALCULATED PROPERTIES

• Acid pKa: 14.892272
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.067983136
• LogD (pH = 7.4): -0.06798288
• Log P: -0.06798289
• Molar Refractivity: 62.0101 cm^3
• Polarizability: 22.749002 Å^3
• Polar Surface Area: 89.42 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.79

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%