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

• ChemBase ID: 26237
• Molecular Formular: C12H12N2OS
• Molecular Mass: 232.30148
• Monoisotopic Mass: 232.06703401
• SMILES: c1(c(sc(c1c1ccccc1)C)N)C(=O)N
• Canonical SMILES: Cc1sc(c(c1c1ccccc1)C(=O)N)N
• InChI: InChI=1S/C12H12N2OS/c1-7-9(8-5-3-2-4-6-8)10(11(13)15)12(14)16-7/h2-6H,14H2,1H3,(H2,13,15)
• InChIKey: WGLYCORMRHJGNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 128118-34-3
• MDL Number: MFCD02854917
• PubChem SID: 160989544
• PubChem CID: 818324

CALCULATED PROPERTIES

• Acid pKa: 15.663345
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.884484
• LogD (pH = 7.4): 2.8844843
• Log P: 2.8844843
• Molar Refractivity: 66.295 cm^3
• Polarizability: 25.660852 Å^3
• Polar Surface Area: 69.11 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.76

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%