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

• ChemBase ID: 218631
• Molecular Formular: C27H27NO6S
• Molecular Mass: 493.57138
• Monoisotopic Mass: 493.15590859
• SMILES: S1(=O)(=O)CC(N(C(=O)CCc2c(c3c(oc2=O)cc2c(c(c(o2)C)c2ccccc2)c3)C)C)CC1
• Canonical SMILES: O=C(N(C1CCS(=O)(=O)C1)C)CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1c1ccccc1)C
• InChI: InChI=1S/C27H27NO6S/c1-16-20(9-10-25(29)28(3)19-11-12-35(31,32)15-19)27(30)34-23-14-24-22(13-21(16)23)26(17(2)33-24)18-7-5-4-6-8-18/h4-8,13-14,19H,9-12,15H2,1-3H3
• InChIKey: IDPPVDXFTOSLJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274541
• PubChem CID: 16408584

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4736013
• LogD (pH = 7.4): 2.4736035
• Log P: 2.4736035
• Molar Refractivity: 132.3487 cm^3
• Polarizability: 54.010773 Å^3
• Polar Surface Area: 93.89 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds