ethyl 4-[[2-[(8S)-8-(3-bromophenyl)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetyl]amino]benzoate

C32H23BrF3N3O6S2 — CID 16635282

About ethyl 4-[[2-[(8S)-8-(3-bromophenyl)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetyl]amino]benzoate

ethyl 4-[[2-[(8S)-8-(3-bromophenyl)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetyl]amino]benzoate (PubChem CID 16635282) has the molecular formula C32H23BrF3N3O6S2 and a molecular weight of 746.58 g/mol. Its IUPAC name is ethyl 4-[[2-[(8S)-8-(3-bromophenyl)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[[2-[(8S)-8-(3-bromophenyl)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetyl]amino]benzoate
• PubChem CID: 16635282
• Molecular Formula: C32H23BrF3N3O6S2
• Molecular Weight: 746.58 g/mol
• Exact Mass: 745.02
• IUPAC Name: ethyl 4-[[2-[(8S)-8-(3-bromophenyl)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetyl]amino]benzoate
• SMILES: CCOC(=O)c1ccc(NC(=O)Cn2c3c(sc2=O)[C@H](c2cccc(Br)c2)C2C(=O)N(c4cccc(C(F)(F)F)c4)C(=O)C2S3)cc1
• InChI: InChI=1S/C32H23BrF3N3O6S2/c1-2-45-30(43)16-9-11-20(12-10-16)37-22(40)15-38-29-26(47-31(38)44)23(17-5-3-7-19(33)13-17)24-25(46-29)28(42)39(27(24)41)21-8-4-6-18(14-21)32(34,35)36/h3-14,23-25H,2,15H2,1H3,(H,37,40)/t23-,24?,25?/m1/s1
• InChIKey: LJYPVXFTKHPMHC-CZUALIRWSA-N
• XLogP: 6.30
• TPSA: 114.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.58
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-[[2-[(8S)-8-(3-bromophenyl)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetyl]amino]benzoate?

The IUPAC name of ethyl 4-[[2-[(8S)-8-(3-bromophenyl)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetyl]amino]benzoate (CID 16635282) is ethyl 4-[[2-[(8S)-8-(3-bromophenyl)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetyl]amino]benzoate.

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

The canonical SMILES for ethyl 4-[[2-[(8S)-8-(3-bromophenyl)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)Cn2c3c(sc2=O)[C@H](c2cccc(Br)c2)C2C(=O)N(c4cccc(C(F)(F)F)c4)C(=O)C2S3)cc1.

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

The InChIKey is LJYPVXFTKHPMHC-CZUALIRWSA-N. The full InChI is InChI=1S/C32H23BrF3N3O6S2/c1-2-45-30(43)16-9-11-20(12-10-16)37-22(40)15-38-29-26(47-31(38)44)23(17-5-3-7-19(33)13-17)24-25(46-29)28(42)39(27(24)41)21-8-4-6-18(14-21)32(34,35)36/h3-14,23-25H,2,15H2,1H3,(H,37,40)/t23-,24?,25?/m1/s1.

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

ethyl 4-[[2-[(8S)-8-(3-bromophenyl)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetyl]amino]benzoate has a molecular weight of 746.58 g/mol, XLogP of 6.30, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[2-[(8S)-8-(3-bromophenyl)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetyl]amino]benzoate is sourced from PubChem (CID 16635282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).