N-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-5-propylthiophene-3-carboxamide

• ChemBase ID: 689496
• Molecular Formular: C12H15NO3S2
• Molecular Mass: 285.3824
• Monoisotopic Mass: 285.04933535
• SMILES: S1(=O)(=O)CC(NC(=O)c2cc(sc2)CCC)C=C1
• Canonical SMILES: CCCc1scc(c1)C(=O)NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C12H15NO3S2/c1-2-3-11-6-9(7-17-11)12(14)13-10-4-5-18(15,16)8-10/h4-7,10H,2-3,8H2,1H3,(H,13,14)
• InChIKey: VPTHMQWDIHSYMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-5-propylthiophene-3-carboxamide
• IUPAC Traditional name: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-5-propylthiophene-3-carboxamide
• Synonyms: N-(1,1-dioxido-2,3-dihydro-3-thienyl)-5-propylthiophene-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.011851
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4592506
• LogD (pH = 7.4): 1.4592507
• Log P: 1.4592507
• Molar Refractivity: 71.7813 cm^3
• Polarizability: 27.913754 Å^3
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.36
• LOG S: -2.44
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 4