2-amino-N-phenyl-5-(propan-2-yl)thiophene-3-carboxamide

• ChemBase ID: 26724
• Molecular Formular: C14H16N2OS
• Molecular Mass: 260.35464
• Monoisotopic Mass: 260.09833414
• SMILES: c1(c(sc(c1)C(C)C)N)C(=O)Nc1ccccc1
• Canonical SMILES: O=C(c1cc(sc1N)C(C)C)Nc1ccccc1
• InChI: InChI=1S/C14H16N2OS/c1-9(2)12-8-11(13(15)18-12)14(17)16-10-6-4-3-5-7-10/h3-9H,15H2,1-2H3,(H,16,17)
• InChIKey: PLCGRANNSRSMRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-phenyl-5-(propan-2-yl)thiophene-3-carboxamide
• IUPAC Traditional name: 2-amino-5-isopropyl-N-phenylthiophene-3-carboxamide
• Synonyms: 2-Amino-5-isopropyl-N-phenylthiophene-3-carboxamide

Database IDs

• MDL Number: MFCD03945878
• PubChem SID: 160990031
• PubChem CID: 3304524

CALCULATED PROPERTIES

• Acid pKa: 11.902982
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.2100897
• LogD (pH = 7.4): 4.2100782
• Log P: 4.210091
• Molar Refractivity: 76.6095 cm^3
• Polarizability: 28.17897 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false