1-(1,3-dihydro-2-benzofuran-5-yl)-3-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)urea

• ChemBase ID: 686383
• Molecular Formular: C13H14N2O4S
• Molecular Mass: 294.32626
• Monoisotopic Mass: 294.06742794
• SMILES: S1(=O)(=O)CC(C=C1)NC(=O)Nc1cc2c(cc1)COC2
• Canonical SMILES: O=C(Nc1ccc2c(c1)COC2)NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C13H14N2O4S/c16-13(15-12-3-4-20(17,18)8-12)14-11-2-1-9-6-19-7-10(9)5-11/h1-5,12H,6-8H2,(H2,14,15,16)
• InChIKey: VGNNLTDPKFMIHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.38887
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.17566088
• LogD (pH = 7.4): -0.1756613
• Log P: -0.17566086
• Molar Refractivity: 75.0772 cm^3
• Polarizability: 28.779226 Å^3
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.05
• LOG S: -2.61
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 2