3-amino-6-cyclopropyl-4-phenylthieno[2,3-b]pyridine-2-carboxamide

• ChemBase ID: 229748
• Molecular Formular: C17H15N3OS
• Molecular Mass: 309.3855
• Monoisotopic Mass: 309.09358312
• SMILES: c1(c(c2c(s1)nc(cc2c1ccccc1)C1CC1)N)C(=O)N
• Canonical SMILES: NC(=O)c1sc2c(c1N)c(cc(n2)C1CC1)c1ccccc1
• InChI: InChI=1S/C17H15N3OS/c18-14-13-11(9-4-2-1-3-5-9)8-12(10-6-7-10)20-17(13)22-15(14)16(19)21/h1-5,8,10H,6-7,18H2,(H2,19,21)
• InChIKey: KCJZDAVRITZNNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-6-cyclopropyl-4-phenylthieno[2,3-b]pyridine-2-carboxamide
• IUPAC Traditional name: 3-amino-6-cyclopropyl-4-phenylthieno[2,3-b]pyridine-2-carboxamide
• Synonyms: 3-amino-6-cyclopropyl-4-phenylthieno[2,3-b]pyridine-2-carboxamide

Database IDs

• MDL Number: MFCD03138558
• PubChem SID: 164285658
• PubChem CID: 885343

CALCULATED PROPERTIES

• Acid pKa: 15.156396
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.3616009
• LogD (pH = 7.4): 3.3616056
• Log P: 3.3616056
• Molar Refractivity: 87.8836 cm^3
• Polarizability: 34.578197 Å^3
• Polar Surface Area: 82.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185 - 187°C
• Hydrophobicity(logP): 3.621

Product Information

• Purity: 95%