3-amino-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide

• ChemBase ID: 12825
• Molecular Formular: C10H11N3OS
• Molecular Mass: 221.27884
• Monoisotopic Mass: 221.06228299
• SMILES: c12c(c(cc(n1)C)C)c(c(s2)C(=O)N)N
• Canonical SMILES: Cc1cc(C)c2c(n1)sc(c2N)C(=O)N
• InChI: InChI=1S/C10H11N3OS/c1-4-3-5(2)13-10-6(4)7(11)8(15-10)9(12)14/h3H,11H2,1-2H3,(H2,12,14)
• InChIKey: SDMLKCQDZJOSDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide
• IUPAC Traditional name: 3-amino-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide
• Synonyms: 3-Amino-4,6-dimethyl-thieno[2,3-b]pyridine-2-carboxylic acid amide; 3-amino-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide

Database IDs

• CAS Number: 67795-42-0
• MDL Number: MFCD00486765
• PubChem SID: 160976132
• PubChem CID: 613528

CALCULATED PROPERTIES

• Acid pKa: 15.234578
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.447945
• LogD (pH = 7.4): 1.4480048
• Log P: 1.4480056
• Molar Refractivity: 60.3894 cm^3
• Polarizability: 22.453974 Å^3
• Polar Surface Area: 82.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 215 - 217°C
• Hydrophobicity(logP): 1.958

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%