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

C32H26BrN3O7S2 — CID 19247563

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

ethyl 4-[[2-[(1R,8R,9R)-11-(4-bromophenyl)-8-(2-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetyl]amino]benzoate (PubChem CID 19247563) has the molecular formula C32H26BrN3O7S2 and a molecular weight of 708.61 g/mol. Its IUPAC name is ethyl 4-[[2-[(1R,8R,9R)-11-(4-bromophenyl)-8-(2-methoxyphenyl)-5,10,12-trioxo-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-[(1R,8R,9R)-11-(4-bromophenyl)-8-(2-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetyl]amino]benzoate
• PubChem CID: 19247563
• Molecular Formula: C32H26BrN3O7S2
• Molecular Weight: 708.61 g/mol
• Exact Mass: 707.04
• IUPAC Name: ethyl 4-[[2-[(1R,8R,9R)-11-(4-bromophenyl)-8-(2-methoxyphenyl)-5,10,12-trioxo-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](c2ccccc2OC)[C@@H]2C(=O)N(c4ccc(Br)cc4)C(=O)[C@@H]2S3)cc1
• InChI: InChI=1S/C32H26BrN3O7S2/c1-3-43-31(40)17-8-12-19(13-9-17)34-23(37)16-35-30-27(45-32(35)41)24(21-6-4-5-7-22(21)42-2)25-26(44-30)29(39)36(28(25)38)20-14-10-18(33)11-15-20/h4-15,24-26H,3,16H2,1-2H3,(H,34,37)/t24-,25-,26+/m0/s1
• InChIKey: ZROGXXBZCDEQGR-KKUQBAQOSA-N
• XLogP: 5.29
• TPSA: 124.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.61
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
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-[[2-[(1R,8R,9R)-11-(4-bromophenyl)-8-(2-methoxyphenyl)-5,10,12-trioxo-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-[(1R,8R,9R)-11-(4-bromophenyl)-8-(2-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetyl]amino]benzoate (CID 19247563) is ethyl 4-[[2-[(1R,8R,9R)-11-(4-bromophenyl)-8-(2-methoxyphenyl)-5,10,12-trioxo-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-[(1R,8R,9R)-11-(4-bromophenyl)-8-(2-methoxyphenyl)-5,10,12-trioxo-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-[(1R,8R,9R)-11-(4-bromophenyl)-8-(2-methoxyphenyl)-5,10,12-trioxo-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](c2ccccc2OC)[C@@H]2C(=O)N(c4ccc(Br)cc4)C(=O)[C@@H]2S3)cc1.

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

The InChIKey is ZROGXXBZCDEQGR-KKUQBAQOSA-N. The full InChI is InChI=1S/C32H26BrN3O7S2/c1-3-43-31(40)17-8-12-19(13-9-17)34-23(37)16-35-30-27(45-32(35)41)24(21-6-4-5-7-22(21)42-2)25-26(44-30)29(39)36(28(25)38)20-14-10-18(33)11-15-20/h4-15,24-26H,3,16H2,1-2H3,(H,34,37)/t24-,25-,26+/m0/s1.

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

ethyl 4-[[2-[(1R,8R,9R)-11-(4-bromophenyl)-8-(2-methoxyphenyl)-5,10,12-trioxo-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 708.61 g/mol, XLogP of 5.29, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[2-[(1R,8R,9R)-11-(4-bromophenyl)-8-(2-methoxyphenyl)-5,10,12-trioxo-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 19247563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).