5-acetyl-N-ethyl-N-[(2E)-3-phenylprop-2-en-1-yl]thiophene-2-carboxamide

• ChemBase ID: 322273
• Molecular Formular: C18H19NO2S
• Molecular Mass: 313.41396
• Monoisotopic Mass: 313.11364985
• SMILES: c1(sc(cc1)C(=O)C)C(=O)N(C/C=C/c1ccccc1)CC
• Canonical SMILES: CCN(C(=O)c1ccc(s1)C(=O)C)C/C=C/c1ccccc1
• InChI: InChI=1S/C18H19NO2S/c1-3-19(13-7-10-15-8-5-4-6-9-15)18(21)17-12-11-16(22-17)14(2)20/h4-12H,3,13H2,1-2H3/b10-7+
• InChIKey: ASBDULXMBWVYPK-JXMROGBWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-acetyl-N-ethyl-N-[(2E)-3-phenylprop-2-en-1-yl]thiophene-2-carboxamide
• IUPAC Traditional name: 5-acetyl-N-ethyl-N-[(2E)-3-phenylprop-2-en-1-yl]thiophene-2-carboxamide
• Synonyms: 5-acetyl-N-ethyl-N-[(2E)-3-phenylprop-2-en-1-yl]thiophene-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.685822
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5654032
• LogD (pH = 7.4): 3.5654032
• Log P: 3.5654032
• Molar Refractivity: 91.6864 cm^3
• Polarizability: 34.21224 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.94
• LOG S: -3.99
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 6