3-{[(5-acetylthiophen-3-yl)methyl](ethyl)amino}-1λ6-thiolane-1,1-dione

• ChemBase ID: 493215
• Molecular Formular: C13H19NO3S2
• Molecular Mass: 301.42486
• Monoisotopic Mass: 301.08063547
• SMILES: S1(=O)(=O)CC(N(Cc2cc(sc2)C(=O)C)CC)CC1
• Canonical SMILES: CCN(C1CCS(=O)(=O)C1)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C13H19NO3S2/c1-3-14(12-4-5-19(16,17)9-12)7-11-6-13(10(2)15)18-8-11/h6,8,12H,3-5,7,9H2,1-2H3
• InChIKey: CBTCTKWOIZGBNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(5-acetylthiophen-3-yl)methyl](ethyl)amino}-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-{[(5-acetylthiophen-3-yl)methyl](ethyl)amino}-1λ^6-thiolane-1,1-dione
• Synonyms: 1-(4-{[(1,1-dioxidotetrahydro-3-thienyl)(ethyl)amino]methyl}-2-thienyl)ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.913751
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.1605307
• LogD (pH = 7.4): 0.5150156
• Log P: 0.522063
• Molar Refractivity: 77.193 cm^3
• Polarizability: 30.63293 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.5
• LOG S: -0.82
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 5