2-amino-N-phenylthiophene-3-carboxamide

• ChemBase ID: 26742
• Molecular Formular: C11H10N2OS
• Molecular Mass: 218.2749
• Monoisotopic Mass: 218.05138395
• SMILES: c1(C(=O)Nc2ccccc2)c(scc1)N
• Canonical SMILES: O=C(c1ccsc1N)Nc1ccccc1
• InChI: InChI=1S/C11H10N2OS/c12-10-9(6-7-15-10)11(14)13-8-4-2-1-3-5-8/h1-7H,12H2,(H,13,14)
• InChIKey: DVCRVYBBYYJJST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-phenylthiophene-3-carboxamide
• IUPAC Traditional name: 2-amino-N-phenylthiophene-3-carboxamide
• Synonyms: 2-Amino-N-phenylthiophene-3-carboxamide

Database IDs

• MDL Number: MFCD01860093
• PubChem SID: 160990049
• PubChem CID: 819024

CALCULATED PROPERTIES

• Acid pKa: 11.887542
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.8326411
• LogD (pH = 7.4): 2.8326292
• Log P: 2.8326426
• Molar Refractivity: 62.5576 cm^3
• Polarizability: 22.74061 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false