5-amino-4-cyano-3-methyl-N-phenylthiophene-2-carboxamide

• ChemBase ID: 57700
• Molecular Formular: C13H11N3OS
• Molecular Mass: 257.31094
• Monoisotopic Mass: 257.06228299
• SMILES: c1(c(sc(c1C)C(=O)Nc1ccccc1)N)C#N
• Canonical SMILES: N#Cc1c(N)sc(c1C)C(=O)Nc1ccccc1
• InChI: InChI=1S/C13H11N3OS/c1-8-10(7-14)12(15)18-11(8)13(17)16-9-5-3-2-4-6-9/h2-6H,15H2,1H3,(H,16,17)
• InChIKey: GYCMLVIJRXMKNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-4-cyano-3-methyl-N-phenylthiophene-2-carboxamide
• IUPAC Traditional name: 5-amino-4-cyano-3-methyl-N-phenylthiophene-2-carboxamide
• Synonyms: 5-Amino-4-cyano-3-methyl-N-phenylthiophene-2-carboxamide

Database IDs

• MDL Number: MFCD00100996
• PubChem SID: 162062463
• PubChem CID: 15192754

CALCULATED PROPERTIES

• Acid pKa: 11.749418
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6845994
• LogD (pH = 7.4): 2.684581
• Log P: 2.6845996
• Molar Refractivity: 73.1045 cm^3
• Polarizability: 26.351456 Å^3
• Polar Surface Area: 78.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false