2-amino-4-phenylthiophene-3-carboxamide

• ChemBase ID: 118112
• Molecular Formular: C11H10N2OS
• Molecular Mass: 218.2749
• Monoisotopic Mass: 218.05138395
• SMILES: c1(c(csc1N)c1ccccc1)C(=O)N
• Canonical SMILES: NC(=O)c1c(N)scc1c1ccccc1
• InChI: InChI=1S/C11H10N2OS/c12-10(14)9-8(6-15-11(9)13)7-4-2-1-3-5-7/h1-6H,13H2,(H2,12,14)
• InChIKey: XYFVTAJLRZWIKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-phenylthiophene-3-carboxamide
• IUPAC Traditional name: 2-amino-4-phenylthiophene-3-carboxamide
• Synonyms: 2-Amino-4-phenyl-thiophene-3-carboxylic acid amide

Database IDs

• MDL Number: MFCD02854990
• PubChem SID: 162089779
• PubChem CID: 16780944

CALCULATED PROPERTIES

• Acid pKa: 15.517092
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.2386234
• LogD (pH = 7.4): 2.2386234
• Log P: 2.2386234
• Molar Refractivity: 61.2387 cm^3
• Polarizability: 23.899313 Å^3
• Polar Surface Area: 69.11 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.207

Product Information

• Purity: 95+%