2-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}-N-[2-(thiophen-3-yl)ethyl]acetamide

• ChemBase ID: 216478
• Molecular Formular: C21H19NO4S
• Molecular Mass: 381.44486
• Monoisotopic Mass: 381.10347909
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CC(=O)NCCc1cscc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)occ1C)NCCc1cscc1
• InChI: InChI=1S/C21H19NO4S/c1-12-10-25-18-9-19-16(7-15(12)18)13(2)17(21(24)26-19)8-20(23)22-5-3-14-4-6-27-11-14/h4,6-7,9-11H,3,5,8H2,1-2H3,(H,22,23)
• InChIKey: PZFGAGOOCUIUKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}-N-[2-(thiophen-3-yl)ethyl]acetamide
• IUPAC Traditional name: 2-{3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}-N-[2-(thiophen-3-yl)ethyl]acetamide

Database IDs

• PubChem SID: 164272388
• PubChem CID: 8016138

CALCULATED PROPERTIES

• Acid pKa: 14.700966
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.485486
• LogD (pH = 7.4): 3.485486
• Log P: 3.485486
• Molar Refractivity: 103.5287 cm^3
• Polarizability: 40.496643 Å^3
• Polar Surface Area: 68.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds