N-[5-amino-4-(1H-1,3-benzodiazol-2-yl)-3-oxo-2,3-dihydro-1H-pyrrol-1-yl]thiophene-2-carboxamide

• ChemBase ID: 229800
• Molecular Formular: C16H13N5O2S
• Molecular Mass: 339.37172
• Monoisotopic Mass: 339.07899568
• SMILES: C1(=C(N(NC(=O)c2sccc2)CC1=O)N)c1nc2c([nH]1)cccc2
• Canonical SMILES: O=C(c1cccs1)NN1CC(=O)C(=C1N)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C16H13N5O2S/c17-14-13(15-18-9-4-1-2-5-10(9)19-15)11(22)8-21(14)20-16(23)12-6-3-7-24-12/h1-7H,8,17H2,(H,18,19)(H,20,23)
• InChIKey: ZAJWEPDEPSEAPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[5-amino-4-(1H-1,3-benzodiazol-2-yl)-3-oxo-2,3-dihydro-1H-pyrrol-1-yl]thiophene-2-carboxamide
• IUPAC Traditional name: N-[2-amino-3-(1H-1,3-benzodiazol-2-yl)-4-oxo-5H-pyrrol-1-yl]thiophene-2-carboxamide
• Synonyms: Thiophene-2-carboxylic acid [5-amino-4-(1H-benzoimidazol-2-yl)-3-oxo-2,3-dihydro-pyrrol-1-yl]-amide

Database IDs

• MDL Number: MFCD06660641
• PubChem SID: 164285710
• PubChem CID: 3860269

CALCULATED PROPERTIES

• Acid pKa: 5.5436726
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.1112525
• LogD (pH = 7.4): -0.40747628
• Log P: 1.2467793
• Molar Refractivity: 98.8953 cm^3
• Polarizability: 34.571598 Å^3
• Polar Surface Area: 104.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 270 - 272°C
• Hydrophobicity(logP): 1.831

Product Information

• Purity: 95%