N-(4-hydroxy-1,1-dioxo-1λ6-thiolan-3-yl)-2-{5-methyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}acetamide

• ChemBase ID: 217889
• Molecular Formular: C24H21NO7S
• Molecular Mass: 467.49104
• Monoisotopic Mass: 467.10387302
• SMILES: S1(=O)(=O)CC(C(C1)O)NC(=O)Cc1c(c2c(oc1=O)cc1c(c(co1)c1ccccc1)c2)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccccc1)NC1CS(=O)(=O)CC1O
• InChI: InChI=1S/C24H21NO7S/c1-13-15-7-17-18(14-5-3-2-4-6-14)10-31-21(17)9-22(15)32-24(28)16(13)8-23(27)25-19-11-33(29,30)12-20(19)26/h2-7,9-10,19-20,26H,8,11-12H2,1H3,(H,25,27)
• InChIKey: SXPCDPOSDZZPEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl)-2-{5-methyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}acetamide
• IUPAC Traditional name: N-(4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl)-2-{5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl}acetamide

Database IDs

• PubChem SID: 164273799
• PubChem CID: 16407878

CALCULATED PROPERTIES

• Acid pKa: 12.807298
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.91550267
• LogD (pH = 7.4): 0.91550124
• Log P: 0.9155028
• Molar Refractivity: 118.3848 cm^3
• Polarizability: 49.192066 Å^3
• Polar Surface Area: 122.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds