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

• ChemBase ID: 217721
• Molecular Formular: C21H25NO7S
• Molecular Mass: 435.4907
• Monoisotopic Mass: 435.13517315
• SMILES: S1(=O)(=O)CC(C(C1)O)NC(=O)CCc1c(=O)oc2c(c1C)ccc(c2)OCC(=C)C
• Canonical SMILES: CC(=C)COc1ccc2c(c1)oc(=O)c(c2C)CCC(=O)NC1CS(=O)(=O)CC1O
• InChI: InChI=1S/C21H25NO7S/c1-12(2)9-28-14-4-5-15-13(3)16(21(25)29-19(15)8-14)6-7-20(24)22-17-10-30(26,27)11-18(17)23/h4-5,8,17-18,23H,1,6-7,9-11H2,2-3H3,(H,22,24)
• InChIKey: BKTNYFSJVQWPRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164273631
• PubChem CID: 16407718

CALCULATED PROPERTIES

• Acid pKa: 12.826969
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.3706614
• LogD (pH = 7.4): 0.37066102
• Log P: 0.37066248
• Molar Refractivity: 108.9164 cm^3
• Polarizability: 43.586926 Å^3
• Polar Surface Area: 119.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds