5-amino-3-methyl-2-N-phenylthiophene-2,4-dicarboxamide

• ChemBase ID: 35389
• Molecular Formular: C13H13N3O2S
• Molecular Mass: 275.32622
• Monoisotopic Mass: 275.07284767
• SMILES: c1(c(sc(c1C)C(=O)Nc1ccccc1)N)C(=O)N
• Canonical SMILES: O=C(c1sc(c(c1C)C(=O)N)N)Nc1ccccc1
• InChI: InChI=1S/C13H13N3O2S/c1-7-9(11(14)17)12(15)19-10(7)13(18)16-8-5-3-2-4-6-8/h2-6H,15H2,1H3,(H2,14,17)(H,16,18)
• InChIKey: HUXCUBHSRXMRRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-3-methyl-2-N-phenylthiophene-2,4-dicarboxamide
• IUPAC Traditional name: 5-amino-3-methyl-2-N-phenylthiophene-2,4-dicarboxamide
• Synonyms: 5-Amino-3-methyl-N~2~-phenylthiophene-2,4-dicarboxamide

Database IDs

• MDL Number: MFCD01107689
• PubChem SID: 160998696
• PubChem CID: 737136

CALCULATED PROPERTIES

• Acid pKa: 11.746665
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.3291435
• LogD (pH = 7.4): 2.3291252
• Log P: 2.3291438
• Molar Refractivity: 76.4613 cm^3
• Polarizability: 27.388271 Å^3
• Polar Surface Area: 98.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false