ethyl 4-[(1R,8R,9R)-8-[3-methoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate

C33H26F3N3O8S2 — CID 19254356

About ethyl 4-[(1R,8R,9R)-8-[3-methoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate

ethyl 4-[(1R,8R,9R)-8-[3-methoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate (PubChem CID 19254356) has the molecular formula C33H26F3N3O8S2 and a molecular weight of 713.71 g/mol. Its IUPAC name is ethyl 4-[(1R,8R,9R)-8-[3-methoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[(1R,8R,9R)-8-[3-methoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate
• PubChem CID: 19254356
• Molecular Formula: C33H26F3N3O8S2
• Molecular Weight: 713.71 g/mol
• Exact Mass: 713.11
• IUPAC Name: ethyl 4-[(1R,8R,9R)-8-[3-methoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate
• SMILES: CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@H](c4ccc(OCC(=O)Nc5ccccc5C(F)(F)F)c(OC)c4)c4sc(=O)[nH]c4S[C@H]3C2=O)cc1
• InChI: InChI=1S/C33H26F3N3O8S2/c1-3-46-31(43)16-8-11-18(12-9-16)39-29(41)25-24(26-28(38-32(44)49-26)48-27(25)30(39)42)17-10-13-21(22(14-17)45-2)47-15-23(40)37-20-7-5-4-6-19(20)33(34,35)36/h4-14,24-25,27H,3,15H2,1-2H3,(H,37,40)(H,38,44)/t24-,25-,27+/m0/s1
• InChIKey: PGIHBQXADFYYFO-OHSXHVKISA-N
• XLogP: 5.45
• TPSA: 144.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.71
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	2
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-[(1R,8R,9R)-8-[3-methoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate?

The IUPAC name of ethyl 4-[(1R,8R,9R)-8-[3-methoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate (CID 19254356) is ethyl 4-[(1R,8R,9R)-8-[3-methoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]-5,10,12-trioxo-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-[(1R,8R,9R)-8-[3-methoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate?

The canonical SMILES for ethyl 4-[(1R,8R,9R)-8-[3-methoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate is CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@H](c4ccc(OCC(=O)Nc5ccccc5C(F)(F)F)c(OC)c4)c4sc(=O)[nH]c4S[C@H]3C2=O)cc1.

What is the InChIKey of ethyl 4-[(1R,8R,9R)-8-[3-methoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate?

The InChIKey is PGIHBQXADFYYFO-OHSXHVKISA-N. The full InChI is InChI=1S/C33H26F3N3O8S2/c1-3-46-31(43)16-8-11-18(12-9-16)39-29(41)25-24(26-28(38-32(44)49-26)48-27(25)30(39)42)17-10-13-21(22(14-17)45-2)47-15-23(40)37-20-7-5-4-6-19(20)33(34,35)36/h4-14,24-25,27H,3,15H2,1-2H3,(H,37,40)(H,38,44)/t24-,25-,27+/m0/s1.

What are the key properties of ethyl 4-[(1R,8R,9R)-8-[3-methoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate?

ethyl 4-[(1R,8R,9R)-8-[3-methoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate has a molecular weight of 713.71 g/mol, XLogP of 5.45, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[(1R,8R,9R)-8-[3-methoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate is sourced from PubChem (CID 19254356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).