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

C32H22BrN3O4S2 — CID 43848393

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

2-[8-(3-bromophenyl)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-naphthalen-2-ylacetamide (PubChem CID 43848393) has the molecular formula C32H22BrN3O4S2 and a molecular weight of 656.58 g/mol. Its IUPAC name is 2-[8-(3-bromophenyl)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-naphthalen-2-ylacetamide.

Molecular Properties

• Compound Name: 2-[8-(3-bromophenyl)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-naphthalen-2-ylacetamide
• PubChem CID: 43848393
• Molecular Formula: C32H22BrN3O4S2
• Molecular Weight: 656.58 g/mol
• Exact Mass: 655.02
• IUPAC Name: 2-[8-(3-bromophenyl)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-naphthalen-2-ylacetamide
• SMILES: O=C(Cn1c2c(sc1=O)C(c1cccc(Br)c1)C1C(=O)N(c3ccccc3)C(=O)C1S2)Nc1ccc2ccccc2c1
• InChI: InChI=1S/C32H22BrN3O4S2/c33-21-10-6-9-20(15-21)25-26-27(30(39)36(29(26)38)23-11-2-1-3-12-23)41-31-28(25)42-32(40)35(31)17-24(37)34-22-14-13-18-7-4-5-8-19(18)16-22/h1-16,25-27H,17H2,(H,34,37)
• InChIKey: AMSMFFILVSKLKR-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 88.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.58
LogP ≤ 5	6.26
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)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-naphthalen-2-ylacetamide?

The IUPAC name of 2-[8-(3-bromophenyl)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-naphthalen-2-ylacetamide (CID 43848393) is 2-[8-(3-bromophenyl)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-naphthalen-2-ylacetamide.

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

The canonical SMILES for 2-[8-(3-bromophenyl)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-naphthalen-2-ylacetamide is O=C(Cn1c2c(sc1=O)C(c1cccc(Br)c1)C1C(=O)N(c3ccccc3)C(=O)C1S2)Nc1ccc2ccccc2c1.

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

The InChIKey is AMSMFFILVSKLKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22BrN3O4S2/c33-21-10-6-9-20(15-21)25-26-27(30(39)36(29(26)38)23-11-2-1-3-12-23)41-31-28(25)42-32(40)35(31)17-24(37)34-22-14-13-18-7-4-5-8-19(18)16-22/h1-16,25-27H,17H2,(H,34,37).

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

2-[8-(3-bromophenyl)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-naphthalen-2-ylacetamide has a molecular weight of 656.58 g/mol, XLogP of 6.26, 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)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-naphthalen-2-ylacetamide is sourced from PubChem (CID 43848393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).