ethyl 2-[4-bromo-2-[11-(4-bromophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetate

C24H18Br2N2O6S2 — CID 43852016

About ethyl 2-[4-bromo-2-[11-(4-bromophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetate

ethyl 2-[4-bromo-2-[11-(4-bromophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetate (PubChem CID 43852016) has the molecular formula C24H18Br2N2O6S2 and a molecular weight of 654.36 g/mol. Its IUPAC name is ethyl 2-[4-bromo-2-[11-(4-bromophenyl)-5,10,12-trioxo-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-[4-bromo-2-[11-(4-bromophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetate
• PubChem CID: 43852016
• Molecular Formula: C24H18Br2N2O6S2
• Molecular Weight: 654.36 g/mol
• Exact Mass: 651.90
• IUPAC Name: ethyl 2-[4-bromo-2-[11-(4-bromophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetate
• SMILES: CCOC(=O)COc1ccc(Br)cc1C1c2sc(=O)[nH]c2SC2C(=O)N(c3ccc(Br)cc3)C(=O)C21
• InChI: InChI=1S/C24H18Br2N2O6S2/c1-2-33-16(29)10-34-15-8-5-12(26)9-14(15)17-18-20(35-21-19(17)36-24(32)27-21)23(31)28(22(18)30)13-6-3-11(25)4-7-13/h3-9,17-18,20H,2,10H2,1H3,(H,27,32)
• InChIKey: AOEUVEBLBDMYRT-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 105.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	654.36
LogP ≤ 5	4.70
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-[4-bromo-2-[11-(4-bromophenyl)-5,10,12-trioxo-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-[4-bromo-2-[11-(4-bromophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetate (CID 43852016) is ethyl 2-[4-bromo-2-[11-(4-bromophenyl)-5,10,12-trioxo-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-[4-bromo-2-[11-(4-bromophenyl)-5,10,12-trioxo-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-[4-bromo-2-[11-(4-bromophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetate is CCOC(=O)COc1ccc(Br)cc1C1c2sc(=O)[nH]c2SC2C(=O)N(c3ccc(Br)cc3)C(=O)C21.

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

The InChIKey is AOEUVEBLBDMYRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18Br2N2O6S2/c1-2-33-16(29)10-34-15-8-5-12(26)9-14(15)17-18-20(35-21-19(17)36-24(32)27-21)23(31)28(22(18)30)13-6-3-11(25)4-7-13/h3-9,17-18,20H,2,10H2,1H3,(H,27,32).

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

ethyl 2-[4-bromo-2-[11-(4-bromophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetate has a molecular weight of 654.36 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-bromo-2-[11-(4-bromophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetate is sourced from PubChem (CID 43852016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).