N-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-2-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamide

• ChemBase ID: 218639
• Molecular Formular: C20H19NO6S
• Molecular Mass: 401.43296
• Monoisotopic Mass: 401.09330833
• SMILES: S1(=O)(=O)CC(C=C1)NC(=O)Cc1c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C)NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C20H19NO6S/c1-10-12(3)26-17-8-18-15(6-14(10)17)11(2)16(20(23)27-18)7-19(22)21-13-4-5-28(24,25)9-13/h4-6,8,13H,7,9H2,1-3H3,(H,21,22)
• InChIKey: ZXFUMABVPVBWPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-2-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamide
• IUPAC Traditional name: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-2-{2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamide

Database IDs

• PubChem SID: 164274549
• PubChem CID: 16408592

CALCULATED PROPERTIES

• Acid pKa: 13.060364
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9877195
• LogD (pH = 7.4): 0.9877187
• Log P: 0.98771954
• Molar Refractivity: 102.6661 cm^3
• Polarizability: 40.936058 Å^3
• Polar Surface Area: 102.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds