2-amino-6-propyl-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxamide

• ChemBase ID: 118181
• Molecular Formular: C11H17N3OS
• Molecular Mass: 239.33718
• Monoisotopic Mass: 239.10923318
• SMILES: c1(c(sc2c1CCN(C2)CCC)N)C(=O)N
• Canonical SMILES: CCCN1CCc2c(C1)sc(c2C(=O)N)N
• InChI: InChI=1S/C11H17N3OS/c1-2-4-14-5-3-7-8(6-14)16-11(13)9(7)10(12)15/h2-6,13H2,1H3,(H2,12,15)
• InChIKey: AUEVEUXXTNLXSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07365768
• PubChem SID: 162098493
• PubChem CID: 16793215

CALCULATED PROPERTIES

• Acid pKa: 15.070291
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1208663
• LogD (pH = 7.4): 0.65158194
• Log P: 1.5844531
• Molar Refractivity: 67.0115 cm^3
• Polarizability: 24.743788 Å^3
• Polar Surface Area: 72.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Partition Coefficient: 0.589
• Hydrophobicity(logP): 1.09

Product Information

• Purity: 95%; 95+%