5-acetyl-2-amino-4-methylthiophene-3-carbonitrile

• ChemBase ID: 57701
• Molecular Formular: C8H8N2OS
• Molecular Mass: 180.22692
• Monoisotopic Mass: 180.03573389
• SMILES: c1(c(sc(c1C)C(=O)C)N)C#N
• Canonical SMILES: N#Cc1c(N)sc(c1C)C(=O)C
• InChI: InChI=1S/C8H8N2OS/c1-4-6(3-9)8(10)12-7(4)5(2)11/h10H2,1-2H3
• InChIKey: QEDQQHKOQMBSJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-acetyl-2-amino-4-methylthiophene-3-carbonitrile
• IUPAC Traditional name: 5-acetyl-2-amino-4-methylthiophene-3-carbonitrile
• Synonyms: 5-Acetyl-2-amino-4-methylthiophene-3-carbonitrile

Database IDs

• MDL Number: MFCD00795573
• PubChem SID: 162062464
• PubChem CID: 675983

CALCULATED PROPERTIES

• Acid pKa: 15.575323
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1503623
• LogD (pH = 7.4): 1.1503623
• Log P: 1.1503623
• Molar Refractivity: 47.9738 cm^3
• Polarizability: 17.507719 Å^3
• Polar Surface Area: 66.88 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false