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

• ChemBase ID: 26751
• Molecular Formular: C14H14N2OS
• Molecular Mass: 258.33876
• Monoisotopic Mass: 258.08268408
• SMILES: c1(C(=O)NC2CC2)c(csc1N)c1ccccc1
• Canonical SMILES: O=C(c1c(N)scc1c1ccccc1)NC1CC1
• InChI: InChI=1S/C14H14N2OS/c15-13-12(14(17)16-10-6-7-10)11(8-18-13)9-4-2-1-3-5-9/h1-5,8,10H,6-7,15H2,(H,16,17)
• InChIKey: WDLFVCYHOJKOPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03945896
• PubChem SID: 160990058
• PubChem CID: 3305709

CALCULATED PROPERTIES

• Acid pKa: 16.080366
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.927864
• LogD (pH = 7.4): 2.927864
• Log P: 2.927864
• Molar Refractivity: 73.3466 cm^3
• Polarizability: 28.697645 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