ethyl 4-[[2-[(1S,8R,9S)-11-(4-bromophenyl)-5,10,12-trioxo-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetyl]amino]benzoate

C31H24BrN3O6S2 — CID 18862208

About ethyl 4-[[2-[(1S,8R,9S)-11-(4-bromophenyl)-5,10,12-trioxo-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetyl]amino]benzoate

ethyl 4-[[2-[(1S,8R,9S)-11-(4-bromophenyl)-5,10,12-trioxo-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetyl]amino]benzoate (PubChem CID 18862208) has the molecular formula C31H24BrN3O6S2 and a molecular weight of 678.59 g/mol. Its IUPAC name is ethyl 4-[[2-[(1S,8R,9S)-11-(4-bromophenyl)-5,10,12-trioxo-8-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-[(1S,8R,9S)-11-(4-bromophenyl)-5,10,12-trioxo-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetyl]amino]benzoate
• PubChem CID: 18862208
• Molecular Formula: C31H24BrN3O6S2
• Molecular Weight: 678.59 g/mol
• Exact Mass: 677.03
• IUPAC Name: ethyl 4-[[2-[(1S,8R,9S)-11-(4-bromophenyl)-5,10,12-trioxo-8-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](c2ccccc2)[C@H]2C(=O)N(c4ccc(Br)cc4)C(=O)[C@H]2S3)cc1
• InChI: InChI=1S/C31H24BrN3O6S2/c1-2-41-30(39)18-8-12-20(13-9-18)33-22(36)16-34-29-26(43-31(34)40)23(17-6-4-3-5-7-17)24-25(42-29)28(38)35(27(24)37)21-14-10-19(32)11-15-21/h3-15,23-25H,2,16H2,1H3,(H,33,36)/t23-,24+,25-/m0/s1
• InChIKey: LMCVRVYWGRGHFP-GVAUOCQISA-N
• XLogP: 5.28
• TPSA: 114.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.59
LogP ≤ 5	5.28
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-[(1S,8R,9S)-11-(4-bromophenyl)-5,10,12-trioxo-8-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-[(1S,8R,9S)-11-(4-bromophenyl)-5,10,12-trioxo-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetyl]amino]benzoate (CID 18862208) is ethyl 4-[[2-[(1S,8R,9S)-11-(4-bromophenyl)-5,10,12-trioxo-8-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-[(1S,8R,9S)-11-(4-bromophenyl)-5,10,12-trioxo-8-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-[(1S,8R,9S)-11-(4-bromophenyl)-5,10,12-trioxo-8-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](c2ccccc2)[C@H]2C(=O)N(c4ccc(Br)cc4)C(=O)[C@H]2S3)cc1.

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

The InChIKey is LMCVRVYWGRGHFP-GVAUOCQISA-N. The full InChI is InChI=1S/C31H24BrN3O6S2/c1-2-41-30(39)18-8-12-20(13-9-18)33-22(36)16-34-29-26(43-31(34)40)23(17-6-4-3-5-7-17)24-25(42-29)28(38)35(27(24)37)21-14-10-19(32)11-15-21/h3-15,23-25H,2,16H2,1H3,(H,33,36)/t23-,24+,25-/m0/s1.

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

ethyl 4-[[2-[(1S,8R,9S)-11-(4-bromophenyl)-5,10,12-trioxo-8-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 678.59 g/mol, XLogP of 5.28, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[2-[(1S,8R,9S)-11-(4-bromophenyl)-5,10,12-trioxo-8-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 18862208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).