ethyl 2-[4-[5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetate

C25H19F3N2O6S2 — CID 43852790

About ethyl 2-[4-[5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetate

ethyl 2-[4-[5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetate (PubChem CID 43852790) has the molecular formula C25H19F3N2O6S2 and a molecular weight of 564.56 g/mol. Its IUPAC name is ethyl 2-[4-[5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetate.

Molecular Properties

• Compound Name: ethyl 2-[4-[5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetate
• PubChem CID: 43852790
• Molecular Formula: C25H19F3N2O6S2
• Molecular Weight: 564.56 g/mol
• Exact Mass: 564.06
• IUPAC Name: ethyl 2-[4-[5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetate
• SMILES: CCOC(=O)COc1ccc(C2c3sc(=O)[nH]c3SC3C(=O)N(c4ccccc4C(F)(F)F)C(=O)C32)cc1
• InChI: InChI=1S/C25H19F3N2O6S2/c1-2-35-16(31)11-36-13-9-7-12(8-10-13)17-18-20(37-21-19(17)38-24(34)29-21)23(33)30(22(18)32)15-6-4-3-5-14(15)25(26,27)28/h3-10,17-18,20H,2,11H2,1H3,(H,29,34)
• InChIKey: JHQVEGFPFVGSRM-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 105.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.56
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 2-[4-[5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetate?

The IUPAC name of ethyl 2-[4-[5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetate (CID 43852790) is ethyl 2-[4-[5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetate.

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

The canonical SMILES for ethyl 2-[4-[5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetate is CCOC(=O)COc1ccc(C2c3sc(=O)[nH]c3SC3C(=O)N(c4ccccc4C(F)(F)F)C(=O)C32)cc1.

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

The InChIKey is JHQVEGFPFVGSRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F3N2O6S2/c1-2-35-16(31)11-36-13-9-7-12(8-10-13)17-18-20(37-21-19(17)38-24(34)29-21)23(33)30(22(18)32)15-6-4-3-5-14(15)25(26,27)28/h3-10,17-18,20H,2,11H2,1H3,(H,29,34).

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

ethyl 2-[4-[5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetate has a molecular weight of 564.56 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetate is sourced from PubChem (CID 43852790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).