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

• ChemBase ID: 116221
• Molecular Formular: C10H11N3OS
• Molecular Mass: 221.27884
• Monoisotopic Mass: 221.06228299
• SMILES: c1(c(sc2c1CCN(C2)C(=O)C)N)C#N
• Canonical SMILES: N#Cc1c(N)sc2c1CCN(C2)C(=O)C
• InChI: InChI=1S/C10H11N3OS/c1-6(14)13-3-2-7-8(4-11)10(12)15-9(7)5-13/h2-3,5,12H2,1H3
• InChIKey: ONWFDBVICXATKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 150986-84-8
• MDL Number: MFCD09743161
• PubChem SID: 162101180
• PubChem CID: 42281672

CALCULATED PROPERTIES

• Acid pKa: 19.095882
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.28747296
• LogD (pH = 7.4): 0.287473
• Log P: 0.287473
• Molar Refractivity: 58.6533 cm^3
• Polarizability: 21.690693 Å^3
• Polar Surface Area: 70.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.07

Product Information

• Purity: 95+%