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

C25H19F3N2O6S2 — CID 19254594

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

ethyl 2-[3-[(1R,8R,9R)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetate (PubChem CID 19254594) has the molecular formula C25H19F3N2O6S2 and a molecular weight of 564.56 g/mol. Its IUPAC name is ethyl 2-[3-[(1R,8R,9R)-5,10,12-trioxo-11-[3-(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-[3-[(1R,8R,9R)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetate
• PubChem CID: 19254594
• Molecular Formula: C25H19F3N2O6S2
• Molecular Weight: 564.56 g/mol
• Exact Mass: 564.06
• IUPAC Name: ethyl 2-[3-[(1R,8R,9R)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetate
• SMILES: CCOC(=O)COc1cccc([C@@H]2c3sc(=O)[nH]c3S[C@H]3C(=O)N(c4cccc(C(F)(F)F)c4)C(=O)[C@@H]23)c1
• InChI: InChI=1S/C25H19F3N2O6S2/c1-2-35-16(31)11-36-15-8-3-5-12(9-15)17-18-20(37-21-19(17)38-24(34)29-21)23(33)30(22(18)32)14-7-4-6-13(10-14)25(26,27)28/h3-10,17-18,20H,2,11H2,1H3,(H,29,34)/t17-,18-,20+/m0/s1
• InChIKey: NBUOGVXLUDZXJA-CMKODMSKSA-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-[3-[(1R,8R,9R)-5,10,12-trioxo-11-[3-(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-[3-[(1R,8R,9R)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetate (CID 19254594) is ethyl 2-[3-[(1R,8R,9R)-5,10,12-trioxo-11-[3-(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-[3-[(1R,8R,9R)-5,10,12-trioxo-11-[3-(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-[3-[(1R,8R,9R)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetate is CCOC(=O)COc1cccc([C@@H]2c3sc(=O)[nH]c3S[C@H]3C(=O)N(c4cccc(C(F)(F)F)c4)C(=O)[C@@H]23)c1.

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

The InChIKey is NBUOGVXLUDZXJA-CMKODMSKSA-N. The full InChI is InChI=1S/C25H19F3N2O6S2/c1-2-35-16(31)11-36-15-8-3-5-12(9-15)17-18-20(37-21-19(17)38-24(34)29-21)23(33)30(22(18)32)14-7-4-6-13(10-14)25(26,27)28/h3-10,17-18,20H,2,11H2,1H3,(H,29,34)/t17-,18-,20+/m0/s1.

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

ethyl 2-[3-[(1R,8R,9R)-5,10,12-trioxo-11-[3-(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-[3-[(1R,8R,9R)-5,10,12-trioxo-11-[3-(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 19254594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).