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

C32H28BrN3O5S2 — CID 43847010

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

2-[11-(4-bromophenyl)-8-(4-tert-butylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-hydroxyphenyl)acetamide (PubChem CID 43847010) has the molecular formula C32H28BrN3O5S2 and a molecular weight of 678.63 g/mol. Its IUPAC name is 2-[11-(4-bromophenyl)-8-(4-tert-butylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-hydroxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[11-(4-bromophenyl)-8-(4-tert-butylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-hydroxyphenyl)acetamide
• PubChem CID: 43847010
• Molecular Formula: C32H28BrN3O5S2
• Molecular Weight: 678.63 g/mol
• Exact Mass: 677.07
• IUPAC Name: 2-[11-(4-bromophenyl)-8-(4-tert-butylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-hydroxyphenyl)acetamide
• SMILES: CC(C)(C)c1ccc(C2c3sc(=O)n(CC(=O)Nc4ccc(O)cc4)c3SC3C(=O)N(c4ccc(Br)cc4)C(=O)C32)cc1
• InChI: InChI=1S/C32H28BrN3O5S2/c1-32(2,3)18-6-4-17(5-7-18)24-25-26(29(40)36(28(25)39)21-12-8-19(33)9-13-21)42-30-27(24)43-31(41)35(30)16-23(38)34-20-10-14-22(37)15-11-20/h4-15,24-26,37H,16H2,1-3H3,(H,34,38)
• InChIKey: ZKACFYBUNIRXNP-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 108.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.63
LogP ≤ 5	6.11
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': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[11-(4-bromophenyl)-8-(4-tert-butylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-hydroxyphenyl)acetamide (CID 43847010) is 2-[11-(4-bromophenyl)-8-(4-tert-butylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-hydroxyphenyl)acetamide.

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

The canonical SMILES for 2-[11-(4-bromophenyl)-8-(4-tert-butylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-hydroxyphenyl)acetamide is CC(C)(C)c1ccc(C2c3sc(=O)n(CC(=O)Nc4ccc(O)cc4)c3SC3C(=O)N(c4ccc(Br)cc4)C(=O)C32)cc1.

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

The InChIKey is ZKACFYBUNIRXNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28BrN3O5S2/c1-32(2,3)18-6-4-17(5-7-18)24-25-26(29(40)36(28(25)39)21-12-8-19(33)9-13-21)42-30-27(24)43-31(41)35(30)16-23(38)34-20-10-14-22(37)15-11-20/h4-15,24-26,37H,16H2,1-3H3,(H,34,38).

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

2-[11-(4-bromophenyl)-8-(4-tert-butylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-hydroxyphenyl)acetamide has a molecular weight of 678.63 g/mol, XLogP of 6.11, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[11-(4-bromophenyl)-8-(4-tert-butylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-hydroxyphenyl)acetamide is sourced from PubChem (CID 43847010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).