N-[2-(thiophen-3-yl)ethyl]-2-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}acetamide

• ChemBase ID: 216627
• Molecular Formular: C23H25NO4S
• Molecular Mass: 411.5139
• Monoisotopic Mass: 411.15042929
• SMILES: c1(c(c2c(oc1=O)cc1OC(CCc1c2)(C)C)C)CC(=O)NCCc1cscc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)OC(CC1)(C)C)NCCc1cscc1
• InChI: InChI=1S/C23H25NO4S/c1-14-17-10-16-4-7-23(2,3)28-19(16)12-20(17)27-22(26)18(14)11-21(25)24-8-5-15-6-9-29-13-15/h6,9-10,12-13H,4-5,7-8,11H2,1-3H3,(H,24,25)
• InChIKey: LYLDUPKTVCMENT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(thiophen-3-yl)ethyl]-2-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}acetamide
• IUPAC Traditional name: N-[2-(thiophen-3-yl)ethyl]-2-{4,8,8-trimethyl-2-oxo-6H,7H-pyrano[3,2-g]chromen-3-yl}acetamide

Database IDs

• PubChem SID: 164272537
• PubChem CID: 8016232

CALCULATED PROPERTIES

• Acid pKa: 14.6954365
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.836879
• LogD (pH = 7.4): 3.836879
• Log P: 3.836879
• Molar Refractivity: 113.0772 cm^3
• Polarizability: 43.445366 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds