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

• ChemBase ID: 229792
• Molecular Formular: C15H13N3O2S
• Molecular Mass: 299.34762
• Monoisotopic Mass: 299.07284767
• SMILES: N1(C(=C(C(=O)C1)c1ccccc1)N)NC(=O)c1sccc1
• Canonical SMILES: O=C1CN(C(=C1c1ccccc1)N)NC(=O)c1cccs1
• InChI: InChI=1S/C15H13N3O2S/c16-14-13(10-5-2-1-3-6-10)11(19)9-18(14)17-15(20)12-7-4-8-21-12/h1-8H,9,16H2,(H,17,20)
• InChIKey: DQUUQDHNJOTSPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06660637
• PubChem SID: 164285702
• PubChem CID: 4678034

CALCULATED PROPERTIES

• Acid pKa: 6.4782963
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8332889
• LogD (pH = 7.4): 0.9108233
• Log P: 1.8768177
• Molar Refractivity: 90.5076 cm^3
• Polarizability: 30.256529 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%