2-amino-5-phenylthiophene-3-carboxamide

• ChemBase ID: 113350
• Molecular Formular: C11H10N2OS
• Molecular Mass: 218.2749
• Monoisotopic Mass: 218.05138395
• SMILES: c1(c(sc(c1)c1ccccc1)N)C(=O)N
• Canonical SMILES: NC(=O)c1cc(sc1N)c1ccccc1
• InChI: InChI=1S/C11H10N2OS/c12-10(14)8-6-9(15-11(8)13)7-4-2-1-3-5-7/h1-6H,13H2,(H2,12,14)
• InChIKey: UHEGYTDIDBFUJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-phenylthiophene-3-carboxamide
• IUPAC Traditional name: 2-amino-5-phenylthiophene-3-carboxamide
• Synonyms: 2-Amino-5-phenylthiophene-3-carboxamide; 2-Amino-5-phenyl-thiophene-3-carboxylic acid amide

Database IDs

• CAS Number: 4815-35-4
• MDL Number: MFCD01314303
• PubChem SID: 162098831
• PubChem CID: 703965

CALCULATED PROPERTIES

• Acid pKa: 15.160173
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.2353294
• LogD (pH = 7.4): 2.2353296
• Log P: 2.2353296
• Molar Refractivity: 61.0228 cm^3
• Polarizability: 23.90208 Å^3
• Polar Surface Area: 69.11 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 211 - 213°C
• Partition Coefficient: 1.826
• Hydrophobicity(logP): 2.296

Product Information

• Purity: 95%; 95+%