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

• ChemBase ID: 216259
• Molecular Formular: C22H21NO4S
• Molecular Mass: 395.47144
• Monoisotopic Mass: 395.11912916
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CC(=O)NCCc1cscc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C)NCCc1cscc1
• InChI: InChI=1S/C22H21NO4S/c1-12-14(3)26-19-10-20-17(8-16(12)19)13(2)18(22(25)27-20)9-21(24)23-6-4-15-5-7-28-11-15/h5,7-8,10-11H,4,6,9H2,1-3H3,(H,23,24)
• InChIKey: KXYBTBWRIFTDHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164272169
• PubChem CID: 8015963

CALCULATED PROPERTIES

• Acid pKa: 14.680092
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6850474
• LogD (pH = 7.4): 3.6850474
• Log P: 3.6850474
• Molar Refractivity: 108.6784 cm^3
• Polarizability: 42.25875 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