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

C29H21Br2N3O4S2 — CID 43847033

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

2-[8-(3-bromophenyl)-11-(4-bromophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(3-methylphenyl)acetamide (PubChem CID 43847033) has the molecular formula C29H21Br2N3O4S2 and a molecular weight of 699.45 g/mol. Its IUPAC name is 2-[8-(3-bromophenyl)-11-(4-bromophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(3-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[8-(3-bromophenyl)-11-(4-bromophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(3-methylphenyl)acetamide
• PubChem CID: 43847033
• Molecular Formula: C29H21Br2N3O4S2
• Molecular Weight: 699.45 g/mol
• Exact Mass: 696.93
• IUPAC Name: 2-[8-(3-bromophenyl)-11-(4-bromophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(3-methylphenyl)acetamide
• SMILES: Cc1cccc(NC(=O)Cn2c3c(sc2=O)C(c2cccc(Br)c2)C2C(=O)N(c4ccc(Br)cc4)C(=O)C2S3)c1
• InChI: InChI=1S/C29H21Br2N3O4S2/c1-15-4-2-7-19(12-15)32-21(35)14-33-28-25(40-29(33)38)22(16-5-3-6-18(31)13-16)23-24(39-28)27(37)34(26(23)36)20-10-8-17(30)9-11-20/h2-13,22-24H,14H2,1H3,(H,32,35)
• InChIKey: XMGZFUYGDABZND-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 88.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.45
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of 2-[8-(3-bromophenyl)-11-(4-bromophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(3-methylphenyl)acetamide (CID 43847033) is 2-[8-(3-bromophenyl)-11-(4-bromophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(3-methylphenyl)acetamide.

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

The canonical SMILES for 2-[8-(3-bromophenyl)-11-(4-bromophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(3-methylphenyl)acetamide is Cc1cccc(NC(=O)Cn2c3c(sc2=O)C(c2cccc(Br)c2)C2C(=O)N(c4ccc(Br)cc4)C(=O)C2S3)c1.

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

The InChIKey is XMGZFUYGDABZND-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21Br2N3O4S2/c1-15-4-2-7-19(12-15)32-21(35)14-33-28-25(40-29(33)38)22(16-5-3-6-18(31)13-16)23-24(39-28)27(37)34(26(23)36)20-10-8-17(30)9-11-20/h2-13,22-24H,14H2,1H3,(H,32,35).

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

2-[8-(3-bromophenyl)-11-(4-bromophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(3-methylphenyl)acetamide has a molecular weight of 699.45 g/mol, XLogP of 6.18, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[8-(3-bromophenyl)-11-(4-bromophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 43847033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).