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

• ChemBase ID: 114640
• Molecular Formular: C10H9N3S
• Molecular Mass: 203.26356
• Monoisotopic Mass: 203.0517183
• SMILES: c12c(c(c(s1)C#N)N)c(cc(n2)C)C
• Canonical SMILES: N#Cc1sc2c(c1N)c(C)cc(n2)C
• InChI: InChI=1S/C10H9N3S/c1-5-3-6(2)13-10-8(5)9(12)7(4-11)14-10/h3H,12H2,1-2H3
• InChIKey: JFSSJJOGTVVJJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4,6-dimethylthieno[2,3-b]pyridine-2-carbonitrile
• IUPAC Traditional name: 3-amino-4,6-dimethylthieno[2,3-b]pyridine-2-carbonitrile
• Synonyms: 3-Amino-4,6-dimethyl-thieno[2,3-b]pyridine-2-carbonitrile

Database IDs

• CAS Number: 52505-57-4
• MDL Number: MFCD00124851
• PubChem SID: 162099644
• PubChem CID: 608878

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8034552
• LogD (pH = 7.4): 1.8034614
• Log P: 1.8034614
• Molar Refractivity: 57.0326 cm^3
• Polarizability: 21.430027 Å^3
• Polar Surface Area: 62.7 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.518

Product Information

• Purity: 95+%