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

• ChemBase ID: 219464
• Molecular Formular: C21H21NO6S
• Molecular Mass: 415.45954
• Monoisotopic Mass: 415.1089584
• SMILES: S1(=O)(=O)CC(C=C1)NC(=O)CCc1c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C
• Canonical SMILES: O=C(NC1C=CS(=O)(=O)C1)CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C
• InChI: InChI=1S/C21H21NO6S/c1-11-13(3)27-18-9-19-17(8-16(11)18)12(2)15(21(24)28-19)4-5-20(23)22-14-6-7-29(25,26)10-14/h6-9,14H,4-5,10H2,1-3H3,(H,22,23)
• InChIKey: DPQFJUQQLLRDSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275374
• PubChem CID: 16409369

CALCULATED PROPERTIES

• Acid pKa: 13.215079
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4322872
• LogD (pH = 7.4): 1.4322876
• Log P: 1.4322882
• Molar Refractivity: 107.2671 cm^3
• Polarizability: 42.771454 Å^3
• Polar Surface Area: 102.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds