3-aminothieno[2,3-b]pyridine-2-carboxamide

• ChemBase ID: 118780
• Molecular Formular: C8H7N3OS
• Molecular Mass: 193.22568
• Monoisotopic Mass: 193.03098286
• SMILES: c1(sc2c(c1N)cccn2)C(=O)N
• Canonical SMILES: NC(=O)c1sc2c(c1N)cccn2
• InChI: InChI=1S/C8H7N3OS/c9-5-4-2-1-3-11-8(4)13-6(5)7(10)12/h1-3H,9H2,(H2,10,12)
• InChIKey: XZIZYTUIRQMBPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-aminothieno[2,3-b]pyridine-2-carboxamide
• IUPAC Traditional name: 3-aminothieno[2,3-b]pyridine-2-carboxamide
• Synonyms: 3-aminothieno[2,3-b]pyridine-2-carboxamide

Database IDs

• CAS Number: 55557-48-7
• MDL Number: MFCD08575636
• PubChem SID: 162098524
• PubChem CID: 359052

CALCULATED PROPERTIES

• Acid pKa: 15.236199
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.8032124
• LogD (pH = 7.4): 0.803214
• Log P: 0.803214
• Molar Refractivity: 50.7567 cm^3
• Polarizability: 18.939814 Å^3
• Polar Surface Area: 82.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.209

Product Information

• Purity: 95+%