N-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-3-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}propanamide

• ChemBase ID: 218687
• Molecular Formular: C21H23NO6S
• Molecular Mass: 417.47542
• Monoisotopic Mass: 417.12460846
• SMILES: S1(=O)(=O)CC(C=C1)NC(=O)CCc1c(=O)oc2c(c1C)ccc(c2)OCC(=C)C
• Canonical SMILES: CC(=C)COc1ccc2c(c1)oc(=O)c(c2C)CCC(=O)NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C21H23NO6S/c1-13(2)11-27-16-4-5-17-14(3)18(21(24)28-19(17)10-16)6-7-20(23)22-15-8-9-29(25,26)12-15/h4-5,8-10,15H,1,6-7,11-12H2,2-3H3,(H,22,23)
• InChIKey: LHSOQFFPBMABIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-3-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}propanamide
• IUPAC Traditional name: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-3-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxochromen-3-yl}propanamide

Database IDs

• PubChem SID: 164274597
• PubChem CID: 16408639

CALCULATED PROPERTIES

• Acid pKa: 13.226216
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.377121
• LogD (pH = 7.4): 1.3771213
• Log P: 1.3771219
• Molar Refractivity: 108.143 cm^3
• Polarizability: 42.68435 Å^3
• Polar Surface Area: 98.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds