2-amino-N-benzyl-4-phenylthiophene-3-carboxamide

• ChemBase ID: 26744
• Molecular Formular: C18H16N2OS
• Molecular Mass: 308.39744
• Monoisotopic Mass: 308.09833414
• SMILES: c1(c(csc1N)c1ccccc1)C(=O)NCc1ccccc1
• Canonical SMILES: O=C(c1c(N)scc1c1ccccc1)NCc1ccccc1
• InChI: InChI=1S/C18H16N2OS/c19-17-16(15(12-22-17)14-9-5-2-6-10-14)18(21)20-11-13-7-3-1-4-8-13/h1-10,12H,11,19H2,(H,20,21)
• InChIKey: FBWJVQLXYDKYGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-benzyl-4-phenylthiophene-3-carboxamide
• IUPAC Traditional name: 2-amino-N-benzyl-4-phenylthiophene-3-carboxamide
• Synonyms: 2-Amino-N-benzyl-4-phenylthiophene-3-carboxamide

Database IDs

• MDL Number: MFCD03944406
• PubChem SID: 160990051
• PubChem CID: 4511673

CALCULATED PROPERTIES

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 15.947833
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.186773
• LogD (pH = 7.4): 4.186773
• Log P: 4.186773
• Molar Refractivity: 90.748 cm^3
• Polarizability: 35.358055 Å^3
• Polar Surface Area: 55.12 Å^2

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false