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

• ChemBase ID: 556713
• Molecular Formular: C11H13NO4S2
• Molecular Mass: 287.35522
• Monoisotopic Mass: 287.0285999
• SMILES: S1(=O)(=O)CC(NC(=O)c2sc(cc2)COC)C=C1
• Canonical SMILES: COCc1ccc(s1)C(=O)NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C11H13NO4S2/c1-16-6-9-2-3-10(17-9)11(13)12-8-4-5-18(14,15)7-8/h2-5,8H,6-7H2,1H3,(H,12,13)
• InChIKey: LJVPKYLQJHFRFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.987672
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.06490807
• LogD (pH = 7.4): 0.06490798
• Log P: 0.06490809
• Molar Refractivity: 68.7353 cm^3
• Polarizability: 26.912903 Å^3
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.35
• LOG S: -1.0
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 4