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

C31H26BrN3O6S2 — CID 43851950

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

2-[4-[11-(4-bromophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]-2-ethoxyphenoxy]-N-(4-methylphenyl)acetamide (PubChem CID 43851950) has the molecular formula C31H26BrN3O6S2 and a molecular weight of 680.60 g/mol. Its IUPAC name is 2-[4-[11-(4-bromophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]-2-ethoxyphenoxy]-N-(4-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[11-(4-bromophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]-2-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
• PubChem CID: 43851950
• Molecular Formula: C31H26BrN3O6S2
• Molecular Weight: 680.60 g/mol
• Exact Mass: 679.04
• IUPAC Name: 2-[4-[11-(4-bromophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]-2-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
• SMILES: CCOc1cc(C2c3sc(=O)[nH]c3SC3C(=O)N(c4ccc(Br)cc4)C(=O)C32)ccc1OCC(=O)Nc1ccc(C)cc1
• InChI: InChI=1S/C31H26BrN3O6S2/c1-3-40-22-14-17(6-13-21(22)41-15-23(36)33-19-9-4-16(2)5-10-19)24-25-27(42-28-26(24)43-31(39)34-28)30(38)35(29(25)37)20-11-7-18(32)8-12-20/h4-14,24-25,27H,3,15H2,1-2H3,(H,33,36)(H,34,39)
• InChIKey: VWSIBKDACSYSFK-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 117.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.60
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	2
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-[4-[11-(4-bromophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]-2-ethoxyphenoxy]-N-(4-methylphenyl)acetamide?

The IUPAC name of 2-[4-[11-(4-bromophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]-2-ethoxyphenoxy]-N-(4-methylphenyl)acetamide (CID 43851950) is 2-[4-[11-(4-bromophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]-2-ethoxyphenoxy]-N-(4-methylphenyl)acetamide.

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

The canonical SMILES for 2-[4-[11-(4-bromophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]-2-ethoxyphenoxy]-N-(4-methylphenyl)acetamide is CCOc1cc(C2c3sc(=O)[nH]c3SC3C(=O)N(c4ccc(Br)cc4)C(=O)C32)ccc1OCC(=O)Nc1ccc(C)cc1.

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

The InChIKey is VWSIBKDACSYSFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26BrN3O6S2/c1-3-40-22-14-17(6-13-21(22)41-15-23(36)33-19-9-4-16(2)5-10-19)24-25-27(42-28-26(24)43-31(39)34-28)30(38)35(29(25)37)20-11-7-18(32)8-12-20/h4-14,24-25,27H,3,15H2,1-2H3,(H,33,36)(H,34,39).

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

2-[4-[11-(4-bromophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]-2-ethoxyphenoxy]-N-(4-methylphenyl)acetamide has a molecular weight of 680.60 g/mol, XLogP of 5.72, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[11-(4-bromophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]-2-ethoxyphenoxy]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 43851950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).