ethyl 4-[8-(2-methoxyphenyl)-5,10,12-trioxo-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate

C33H26F3N3O7S2 — CID 43847382

About ethyl 4-[8-(2-methoxyphenyl)-5,10,12-trioxo-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate

ethyl 4-[8-(2-methoxyphenyl)-5,10,12-trioxo-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate (PubChem CID 43847382) has the molecular formula C33H26F3N3O7S2 and a molecular weight of 697.71 g/mol. Its IUPAC name is ethyl 4-[8-(2-methoxyphenyl)-5,10,12-trioxo-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[8-(2-methoxyphenyl)-5,10,12-trioxo-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate
• PubChem CID: 43847382
• Molecular Formula: C33H26F3N3O7S2
• Molecular Weight: 697.71 g/mol
• Exact Mass: 697.12
• IUPAC Name: ethyl 4-[8-(2-methoxyphenyl)-5,10,12-trioxo-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate
• SMILES: CCOC(=O)c1ccc(N2C(=O)C3Sc4c(sc(=O)n4CC(=O)Nc4ccccc4C(F)(F)F)C(c4ccccc4OC)C3C2=O)cc1
• InChI: InChI=1S/C33H26F3N3O7S2/c1-3-46-31(43)17-12-14-18(15-13-17)39-28(41)25-24(19-8-4-7-11-22(19)45-2)27-30(47-26(25)29(39)42)38(32(44)48-27)16-23(40)37-21-10-6-5-9-20(21)33(34,35)36/h4-15,24-26H,3,16H2,1-2H3,(H,37,40)
• InChIKey: YPBYEHLPFZVNAN-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 124.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.71
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[8-(2-methoxyphenyl)-5,10,12-trioxo-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate?

The IUPAC name of ethyl 4-[8-(2-methoxyphenyl)-5,10,12-trioxo-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate (CID 43847382) is ethyl 4-[8-(2-methoxyphenyl)-5,10,12-trioxo-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate.

What is the SMILES notation for ethyl 4-[8-(2-methoxyphenyl)-5,10,12-trioxo-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate?

The canonical SMILES for ethyl 4-[8-(2-methoxyphenyl)-5,10,12-trioxo-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate is CCOC(=O)c1ccc(N2C(=O)C3Sc4c(sc(=O)n4CC(=O)Nc4ccccc4C(F)(F)F)C(c4ccccc4OC)C3C2=O)cc1.

What is the InChIKey of ethyl 4-[8-(2-methoxyphenyl)-5,10,12-trioxo-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate?

The InChIKey is YPBYEHLPFZVNAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26F3N3O7S2/c1-3-46-31(43)17-12-14-18(15-13-17)39-28(41)25-24(19-8-4-7-11-22(19)45-2)27-30(47-26(25)29(39)42)38(32(44)48-27)16-23(40)37-21-10-6-5-9-20(21)33(34,35)36/h4-15,24-26H,3,16H2,1-2H3,(H,37,40).

What are the key properties of ethyl 4-[8-(2-methoxyphenyl)-5,10,12-trioxo-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate?

ethyl 4-[8-(2-methoxyphenyl)-5,10,12-trioxo-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate has a molecular weight of 697.71 g/mol, XLogP of 5.55, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[8-(2-methoxyphenyl)-5,10,12-trioxo-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate is sourced from PubChem (CID 43847382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).