N-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-2-{2,3,4,9-tetramethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamide

• ChemBase ID: 219190
• Molecular Formular: C21H21NO6S
• Molecular Mass: 415.45954
• Monoisotopic Mass: 415.1089584
• SMILES: S1(=O)(=O)CC(C=C1)NC(=O)Cc1c(c2c3oc(c(c3c(cc2oc1=O)C)C)C)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)c1oc(c(c1c(c2)C)C)C)NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C21H21NO6S/c1-10-7-16-19(20-18(10)11(2)13(4)27-20)12(3)15(21(24)28-16)8-17(23)22-14-5-6-29(25,26)9-14/h5-7,14H,8-9H2,1-4H3,(H,22,23)
• InChIKey: GZQFYDUKNUOQSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-2-{2,3,4,9-tetramethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamide
• IUPAC Traditional name: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-2-{2,3,4,9-tetramethyl-7-oxofuro[2,3-f]chromen-8-yl}acetamide

Database IDs

• PubChem SID: 164275100
• PubChem CID: 16409106

CALCULATED PROPERTIES

• Acid pKa: 13.258682
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5011408
• LogD (pH = 7.4): 1.5011404
• Log P: 1.501141
• Molar Refractivity: 107.7073 cm^3
• Polarizability: 42.698093 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