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

C25H17Cl2F3N2O5S2 — CID 19249586

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

ethyl 2-[(1R,8R,9R)-8-(2,3-dichlorophenyl)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetate (PubChem CID 19249586) has the molecular formula C25H17Cl2F3N2O5S2 and a molecular weight of 617.45 g/mol. Its IUPAC name is ethyl 2-[(1R,8R,9R)-8-(2,3-dichlorophenyl)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[(1R,8R,9R)-8-(2,3-dichlorophenyl)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetate
• PubChem CID: 19249586
• Molecular Formula: C25H17Cl2F3N2O5S2
• Molecular Weight: 617.45 g/mol
• Exact Mass: 615.99
• IUPAC Name: ethyl 2-[(1R,8R,9R)-8-(2,3-dichlorophenyl)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetate
• SMILES: CCOC(=O)Cn1c2c(sc1=O)[C@@H](c1cccc(Cl)c1Cl)[C@@H]1C(=O)N(c3ccccc3C(F)(F)F)C(=O)[C@@H]1S2
• InChI: InChI=1S/C25H17Cl2F3N2O5S2/c1-2-37-15(33)10-31-23-20(39-24(31)36)16(11-6-5-8-13(26)18(11)27)17-19(38-23)22(35)32(21(17)34)14-9-4-3-7-12(14)25(28,29)30/h3-9,16-17,19H,2,10H2,1H3/t16-,17-,19+/m0/s1
• InChIKey: PHUMTXGRGCBTGB-JENIJYKNSA-N
• XLogP: 5.59
• TPSA: 85.68 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.45
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	0
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-[(1R,8R,9R)-8-(2,3-dichlorophenyl)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetate?

The IUPAC name of ethyl 2-[(1R,8R,9R)-8-(2,3-dichlorophenyl)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetate (CID 19249586) is ethyl 2-[(1R,8R,9R)-8-(2,3-dichlorophenyl)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetate.

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

The canonical SMILES for ethyl 2-[(1R,8R,9R)-8-(2,3-dichlorophenyl)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetate is CCOC(=O)Cn1c2c(sc1=O)[C@@H](c1cccc(Cl)c1Cl)[C@@H]1C(=O)N(c3ccccc3C(F)(F)F)C(=O)[C@@H]1S2.

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

The InChIKey is PHUMTXGRGCBTGB-JENIJYKNSA-N. The full InChI is InChI=1S/C25H17Cl2F3N2O5S2/c1-2-37-15(33)10-31-23-20(39-24(31)36)16(11-6-5-8-13(26)18(11)27)17-19(38-23)22(35)32(21(17)34)14-9-4-3-7-12(14)25(28,29)30/h3-9,16-17,19H,2,10H2,1H3/t16-,17-,19+/m0/s1.

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

ethyl 2-[(1R,8R,9R)-8-(2,3-dichlorophenyl)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetate has a molecular weight of 617.45 g/mol, XLogP of 5.59, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(1R,8R,9R)-8-(2,3-dichlorophenyl)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetate is sourced from PubChem (CID 19249586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).