ethyl 4-[(8S)-8-(3-bromophenyl)-5,10,12-trioxo-4-(2-oxo-2-piperidin-1-ylethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate

C30H28BrN3O6S2 — CID 16635046

About ethyl 4-[(8S)-8-(3-bromophenyl)-5,10,12-trioxo-4-(2-oxo-2-piperidin-1-ylethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate

ethyl 4-[(8S)-8-(3-bromophenyl)-5,10,12-trioxo-4-(2-oxo-2-piperidin-1-ylethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate (PubChem CID 16635046) has the molecular formula C30H28BrN3O6S2 and a molecular weight of 670.61 g/mol. Its IUPAC name is ethyl 4-[(8S)-8-(3-bromophenyl)-5,10,12-trioxo-4-(2-oxo-2-piperidin-1-ylethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[(8S)-8-(3-bromophenyl)-5,10,12-trioxo-4-(2-oxo-2-piperidin-1-ylethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate
• PubChem CID: 16635046
• Molecular Formula: C30H28BrN3O6S2
• Molecular Weight: 670.61 g/mol
• Exact Mass: 669.06
• IUPAC Name: ethyl 4-[(8S)-8-(3-bromophenyl)-5,10,12-trioxo-4-(2-oxo-2-piperidin-1-ylethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate
• SMILES: CCOC(=O)c1ccc(N2C(=O)C3Sc4c(sc(=O)n4CC(=O)N4CCCCC4)[C@H](c4cccc(Br)c4)C3C2=O)cc1
• InChI: InChI=1S/C30H28BrN3O6S2/c1-2-40-29(38)17-9-11-20(12-10-17)34-26(36)23-22(18-7-6-8-19(31)15-18)25-28(41-24(23)27(34)37)33(30(39)42-25)16-21(35)32-13-4-3-5-14-32/h6-12,15,22-24H,2-5,13-14,16H2,1H3/t22-,23?,24?/m1/s1
• InChIKey: MGVBWNFWXIIBRU-ZKMFCFPVSA-N
• XLogP: 4.66
• TPSA: 105.99 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	670.61
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	0
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-[(8S)-8-(3-bromophenyl)-5,10,12-trioxo-4-(2-oxo-2-piperidin-1-ylethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate?

The IUPAC name of ethyl 4-[(8S)-8-(3-bromophenyl)-5,10,12-trioxo-4-(2-oxo-2-piperidin-1-ylethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate (CID 16635046) is ethyl 4-[(8S)-8-(3-bromophenyl)-5,10,12-trioxo-4-(2-oxo-2-piperidin-1-ylethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate.

What is the SMILES notation for ethyl 4-[(8S)-8-(3-bromophenyl)-5,10,12-trioxo-4-(2-oxo-2-piperidin-1-ylethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate?

The canonical SMILES for ethyl 4-[(8S)-8-(3-bromophenyl)-5,10,12-trioxo-4-(2-oxo-2-piperidin-1-ylethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate is CCOC(=O)c1ccc(N2C(=O)C3Sc4c(sc(=O)n4CC(=O)N4CCCCC4)[C@H](c4cccc(Br)c4)C3C2=O)cc1.

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

The InChIKey is MGVBWNFWXIIBRU-ZKMFCFPVSA-N. The full InChI is InChI=1S/C30H28BrN3O6S2/c1-2-40-29(38)17-9-11-20(12-10-17)34-26(36)23-22(18-7-6-8-19(31)15-18)25-28(41-24(23)27(34)37)33(30(39)42-25)16-21(35)32-13-4-3-5-14-32/h6-12,15,22-24H,2-5,13-14,16H2,1H3/t22-,23?,24?/m1/s1.

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

ethyl 4-[(8S)-8-(3-bromophenyl)-5,10,12-trioxo-4-(2-oxo-2-piperidin-1-ylethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate has a molecular weight of 670.61 g/mol, XLogP of 4.66, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[(8S)-8-(3-bromophenyl)-5,10,12-trioxo-4-(2-oxo-2-piperidin-1-ylethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate is sourced from PubChem (CID 16635046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).