2-amino-6-(propan-2-yl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxamide

• ChemBase ID: 118179
• Molecular Formular: C11H17N3OS
• Molecular Mass: 239.33718
• Monoisotopic Mass: 239.10923318
• SMILES: c1(c(sc2c1CCN(C2)C(C)C)N)C(=O)N
• Canonical SMILES: CC(N1CCc2c(C1)sc(c2C(=O)N)N)C
• InChI: InChI=1S/C11H17N3OS/c1-6(2)14-4-3-7-8(5-14)16-11(13)9(7)10(12)15/h6H,3-5,13H2,1-2H3,(H2,12,15)
• InChIKey: WTIZIGNDTJXLFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-(propan-2-yl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxamide
• IUPAC Traditional name: 2-amino-6-isopropyl-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxamide
• Synonyms: 2-amino-6-isopropyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxamide; 2-amino-6-(propan-2-yl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxamide

Database IDs

• MDL Number: MFCD02855034
• PubChem SID: 162098057
• PubChem CID: 757553

CALCULATED PROPERTIES

• Acid pKa: 15.070222
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1767188
• LogD (pH = 7.4): 0.59730583
• Log P: 1.4785057
• Molar Refractivity: 66.9063 cm^3
• Polarizability: 24.743788 Å^3
• Polar Surface Area: 72.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.437
• Hydrophobicity(logP): 0.87

Product Information

• Purity: 95%; 95+%