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

C27H23BrN2O7S2 — CID 43847441

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

ethyl 4-[8-(4-bromophenyl)-4-(2-ethoxy-2-oxoethyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate (PubChem CID 43847441) has the molecular formula C27H23BrN2O7S2 and a molecular weight of 631.53 g/mol. Its IUPAC name is ethyl 4-[8-(4-bromophenyl)-4-(2-ethoxy-2-oxoethyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[8-(4-bromophenyl)-4-(2-ethoxy-2-oxoethyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate
• PubChem CID: 43847441
• Molecular Formula: C27H23BrN2O7S2
• Molecular Weight: 631.53 g/mol
• Exact Mass: 630.01
• IUPAC Name: ethyl 4-[8-(4-bromophenyl)-4-(2-ethoxy-2-oxoethyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate
• SMILES: CCOC(=O)Cn1c2c(sc1=O)C(c1ccc(Br)cc1)C1C(=O)N(c3ccc(C(=O)OCC)cc3)C(=O)C1S2
• InChI: InChI=1S/C27H23BrN2O7S2/c1-3-36-18(31)13-29-25-22(39-27(29)35)19(14-5-9-16(28)10-6-14)20-21(38-25)24(33)30(23(20)32)17-11-7-15(8-12-17)26(34)37-4-2/h5-12,19-21H,3-4,13H2,1-2H3
• InChIKey: NVMHTLWAPKXJOT-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 111.98 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	631.53
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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-[8-(4-bromophenyl)-4-(2-ethoxy-2-oxoethyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate?

The IUPAC name of ethyl 4-[8-(4-bromophenyl)-4-(2-ethoxy-2-oxoethyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate (CID 43847441) is ethyl 4-[8-(4-bromophenyl)-4-(2-ethoxy-2-oxoethyl)-5,10,12-trioxo-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-[8-(4-bromophenyl)-4-(2-ethoxy-2-oxoethyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate?

The canonical SMILES for ethyl 4-[8-(4-bromophenyl)-4-(2-ethoxy-2-oxoethyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate is CCOC(=O)Cn1c2c(sc1=O)C(c1ccc(Br)cc1)C1C(=O)N(c3ccc(C(=O)OCC)cc3)C(=O)C1S2.

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

The InChIKey is NVMHTLWAPKXJOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23BrN2O7S2/c1-3-36-18(31)13-29-25-22(39-27(29)35)19(14-5-9-16(28)10-6-14)20-21(38-25)24(33)30(23(20)32)17-11-7-15(8-12-17)26(34)37-4-2/h5-12,19-21H,3-4,13H2,1-2H3.

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

ethyl 4-[8-(4-bromophenyl)-4-(2-ethoxy-2-oxoethyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate has a molecular weight of 631.53 g/mol, XLogP of 4.21, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[8-(4-bromophenyl)-4-(2-ethoxy-2-oxoethyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate is sourced from PubChem (CID 43847441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).