3-[(1,1-dioxo-1λ6-thiolan-3-yl)methyl]-1-(4-oxo-4H-chromen-6-yl)urea

• ChemBase ID: 677015
• Molecular Formular: C15H16N2O5S
• Molecular Mass: 336.36294
• Monoisotopic Mass: 336.07799262
• SMILES: S1(=O)(=O)CC(CNC(=O)Nc2cc3c(=O)ccoc3cc2)CC1
• Canonical SMILES: O=C(Nc1ccc2c(c1)c(=O)cco2)NCC1CCS(=O)(=O)C1
• InChI: InChI=1S/C15H16N2O5S/c18-13-3-5-22-14-2-1-11(7-12(13)14)17-15(19)16-8-10-4-6-23(20,21)9-10/h1-3,5,7,10H,4,6,8-9H2,(H2,16,17,19)
• InChIKey: DSVRLWWVFIKXGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]-1-(4-oxo-4H-chromen-6-yl)urea
• IUPAC Traditional name: 3-[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]-1-(4-oxochromen-6-yl)urea
• Synonyms: N-[(1,1-dioxidotetrahydro-3-thienyl)methyl]-N'-(4-oxo-4H-chromen-6-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.746692
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.30504638
• LogD (pH = 7.4): -0.30504656
• Log P: -0.30504638
• Molar Refractivity: 85.6727 cm^3
• Polarizability: 32.53842 Å^3
• Polar Surface Area: 101.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.35
• LOG S: -2.66
• Polar Surface Area: 105.48 Å^2
• Rotatable Bonds: 3