3-[(1,1-dioxo-1λ6-thiolan-3-yl)methyl]-1-[4-(thiophen-2-ylmethoxy)phenyl]urea

• ChemBase ID: 631090
• Molecular Formular: C17H20N2O4S2
• Molecular Mass: 380.4817
• Monoisotopic Mass: 380.08644913
• SMILES: S1(=O)(=O)CC(CNC(=O)Nc2ccc(OCc3sccc3)cc2)CC1
• Canonical SMILES: O=C(Nc1ccc(cc1)OCc1cccs1)NCC1CCS(=O)(=O)C1
• InChI: InChI=1S/C17H20N2O4S2/c20-17(18-10-13-7-9-25(21,22)12-13)19-14-3-5-15(6-4-14)23-11-16-2-1-8-24-16/h1-6,8,13H,7,9-12H2,(H2,18,19,20)
• InChIKey: GQORNXNCXIFBLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]-1-[4-(thiophen-2-ylmethoxy)phenyl]urea
• IUPAC Traditional name: 3-[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]-1-[4-(thiophen-2-ylmethoxy)phenyl]urea
• Synonyms: N-[(1,1-dioxidotetrahydro-3-thienyl)methyl]-N'-[4-(2-thienylmethoxy)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.199168
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4784021
• LogD (pH = 7.4): 1.478402
• Log P: 1.4784021
• Molar Refractivity: 98.4083 cm^3
• Polarizability: 37.9821 Å^3
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.11
• LOG S: -2.92
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 6