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

• ChemBase ID: 218163
• Molecular Formular: C25H23NO7S
• Molecular Mass: 481.51762
• Monoisotopic Mass: 481.11952308
• SMILES: S1(=O)(=O)CC(C(C1)O)NC(=O)CCc1c(c2c(oc1=O)cc1c(c(co1)c1ccccc1)c2)C
• Canonical SMILES: O=C(NC1CS(=O)(=O)CC1O)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccccc1
• InChI: InChI=1S/C25H23NO7S/c1-14-16(7-8-24(28)26-20-12-34(30,31)13-21(20)27)25(29)33-23-10-22-18(9-17(14)23)19(11-32-22)15-5-3-2-4-6-15/h2-6,9-11,20-21,27H,7-8,12-13H2,1H3,(H,26,28)
• InChIKey: JLPYAMKGRIMGKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274073
• PubChem CID: 16408141

CALCULATED PROPERTIES

• Acid pKa: 12.970803
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3600703
• LogD (pH = 7.4): 1.3600703
• Log P: 1.3600714
• Molar Refractivity: 122.9858 cm^3
• Polarizability: 51.03148 Å^3
• Polar Surface Area: 122.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds