2-[8-(3-bromophenyl)-11-(4-methylphenyl)-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

C30H24BrN3O5S2 — CID 43846798

About 2-[8-(3-bromophenyl)-11-(4-methylphenyl)-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-[8-(3-bromophenyl)-11-(4-methylphenyl)-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 43846798) has the molecular formula C30H24BrN3O5S2 and a molecular weight of 650.58 g/mol. Its IUPAC name is 2-[8-(3-bromophenyl)-11-(4-methylphenyl)-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-[8-(3-bromophenyl)-11-(4-methylphenyl)-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: 43846798
• Molecular Formula: C30H24BrN3O5S2
• Molecular Weight: 650.58 g/mol
• Exact Mass: 649.03
• IUPAC Name: 2-[8-(3-bromophenyl)-11-(4-methylphenyl)-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(c2cccc(Br)c2)C2C(=O)N(c4ccc(C)cc4)C(=O)C2S3)cc1
• InChI: InChI=1S/C30H24BrN3O5S2/c1-16-6-10-20(11-7-16)34-27(36)24-23(17-4-3-5-18(31)14-17)26-29(40-25(24)28(34)37)33(30(38)41-26)15-22(35)32-19-8-12-21(39-2)13-9-19/h3-14,23-25H,15H2,1-2H3,(H,32,35)
• InChIKey: KNJYJZOQJHYVBN-UHFFFAOYSA-N
• XLogP: 5.42
• 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	650.58
LogP ≤ 5	5.42
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-[8-(3-bromophenyl)-11-(4-methylphenyl)-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-[8-(3-bromophenyl)-11-(4-methylphenyl)-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 43846798) is 2-[8-(3-bromophenyl)-11-(4-methylphenyl)-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-[8-(3-bromophenyl)-11-(4-methylphenyl)-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-[8-(3-bromophenyl)-11-(4-methylphenyl)-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(c2cccc(Br)c2)C2C(=O)N(c4ccc(C)cc4)C(=O)C2S3)cc1.

What is the InChIKey of 2-[8-(3-bromophenyl)-11-(4-methylphenyl)-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 KNJYJZOQJHYVBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24BrN3O5S2/c1-16-6-10-20(11-7-16)34-27(36)24-23(17-4-3-5-18(31)14-17)26-29(40-25(24)28(34)37)33(30(38)41-26)15-22(35)32-19-8-12-21(39-2)13-9-19/h3-14,23-25H,15H2,1-2H3,(H,32,35).

What are the key properties of 2-[8-(3-bromophenyl)-11-(4-methylphenyl)-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-[8-(3-bromophenyl)-11-(4-methylphenyl)-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 650.58 g/mol, XLogP of 5.42, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[8-(3-bromophenyl)-11-(4-methylphenyl)-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 43846798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).