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

• ChemBase ID: 255298
• Molecular Formular: C15H17N3OS
• Molecular Mass: 287.37998
• Monoisotopic Mass: 287.10923318
• SMILES: c1(c(sc2c1CCN(C2)Cc1ccccc1)N)C(=O)N
• Canonical SMILES: NC(=O)c1c(N)sc2c1CCN(C2)Cc1ccccc1
• InChI: InChI=1S/C15H17N3OS/c16-14(19)13-11-6-7-18(9-12(11)20-15(13)17)8-10-4-2-1-3-5-10/h1-5H,6-9,17H2,(H2,16,19)
• InChIKey: LGGWACZZAOTYKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02603987
• PubChem SID: 164311208
• PubChem CID: 4440797

CALCULATED PROPERTIES

• Acid pKa: 15.070211
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.1066267
• LogD (pH = 7.4): 1.8475883
• Log P: 2.429596
• Molar Refractivity: 82.3515 cm^3
• Polarizability: 30.629436 Å^3
• Polar Surface Area: 72.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76 - 78°C
• Hydrophobicity(logP): 2.02

Product Information

• Purity: 95%