2-[(8R)-11-(4-bromophenyl)-8-(4-chlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-methoxyphenyl)acetamide

C29H21BrClN3O5S2 — CID 43845986

About 2-[(8R)-11-(4-bromophenyl)-8-(4-chlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-methoxyphenyl)acetamide

2-[(8R)-11-(4-bromophenyl)-8-(4-chlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-methoxyphenyl)acetamide (PubChem CID 43845986) has the molecular formula C29H21BrClN3O5S2 and a molecular weight of 670.99 g/mol. Its IUPAC name is 2-[(8R)-11-(4-bromophenyl)-8-(4-chlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(8R)-11-(4-bromophenyl)-8-(4-chlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-methoxyphenyl)acetamide
• PubChem CID: 43845986
• Molecular Formula: C29H21BrClN3O5S2
• Molecular Weight: 670.99 g/mol
• Exact Mass: 668.98
• IUPAC Name: 2-[(8R)-11-(4-bromophenyl)-8-(4-chlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-methoxyphenyl)acetamide
• SMILES: COc1ccc(NC(=O)Cn2c3c(sc2=O)[C@@H](c2ccc(Cl)cc2)C2C(=O)N(c4ccc(Br)cc4)C(=O)C2S3)cc1
• InChI: InChI=1S/C29H21BrClN3O5S2/c1-39-20-12-8-18(9-13-20)32-21(35)14-33-28-25(41-29(33)38)22(15-2-6-17(31)7-3-15)23-24(40-28)27(37)34(26(23)36)19-10-4-16(30)5-11-19/h2-13,22-24H,14H2,1H3,(H,32,35)/t22-,23?,24?/m0/s1
• InChIKey: XCLLZYWWTUBZON-BOMBAVFCSA-N
• XLogP: 5.77
• TPSA: 97.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.99
LogP ≤ 5	5.77
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 2-[(8R)-11-(4-bromophenyl)-8-(4-chlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-methoxyphenyl)acetamide?

The IUPAC name of 2-[(8R)-11-(4-bromophenyl)-8-(4-chlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-methoxyphenyl)acetamide (CID 43845986) is 2-[(8R)-11-(4-bromophenyl)-8-(4-chlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-methoxyphenyl)acetamide.

What is the SMILES notation for 2-[(8R)-11-(4-bromophenyl)-8-(4-chlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-methoxyphenyl)acetamide?

The canonical SMILES for 2-[(8R)-11-(4-bromophenyl)-8-(4-chlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-methoxyphenyl)acetamide is COc1ccc(NC(=O)Cn2c3c(sc2=O)[C@@H](c2ccc(Cl)cc2)C2C(=O)N(c4ccc(Br)cc4)C(=O)C2S3)cc1.

What is the InChIKey of 2-[(8R)-11-(4-bromophenyl)-8-(4-chlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-methoxyphenyl)acetamide?

The InChIKey is XCLLZYWWTUBZON-BOMBAVFCSA-N. The full InChI is InChI=1S/C29H21BrClN3O5S2/c1-39-20-12-8-18(9-13-20)32-21(35)14-33-28-25(41-29(33)38)22(15-2-6-17(31)7-3-15)23-24(40-28)27(37)34(26(23)36)19-10-4-16(30)5-11-19/h2-13,22-24H,14H2,1H3,(H,32,35)/t22-,23?,24?/m0/s1.

What are the key properties of 2-[(8R)-11-(4-bromophenyl)-8-(4-chlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-methoxyphenyl)acetamide?

2-[(8R)-11-(4-bromophenyl)-8-(4-chlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-methoxyphenyl)acetamide has a molecular weight of 670.99 g/mol, XLogP of 5.77, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(8R)-11-(4-bromophenyl)-8-(4-chlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 43845986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).