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

C30H26N4O8S3 — CID 43848233

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

2-[8-(3,4-dimethoxyphenyl)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-sulfamoylphenyl)acetamide (PubChem CID 43848233) has the molecular formula C30H26N4O8S3 and a molecular weight of 666.76 g/mol. Its IUPAC name is 2-[8-(3,4-dimethoxyphenyl)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-sulfamoylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[8-(3,4-dimethoxyphenyl)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-sulfamoylphenyl)acetamide
• PubChem CID: 43848233
• Molecular Formula: C30H26N4O8S3
• Molecular Weight: 666.76 g/mol
• Exact Mass: 666.09
• IUPAC Name: 2-[8-(3,4-dimethoxyphenyl)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-sulfamoylphenyl)acetamide
• SMILES: COc1ccc(C2c3sc(=O)n(CC(=O)Nc4ccc(S(N)(=O)=O)cc4)c3SC3C(=O)N(c4ccccc4)C(=O)C32)cc1OC
• InChI: InChI=1S/C30H26N4O8S3/c1-41-20-13-8-16(14-21(20)42-2)23-24-25(28(37)34(27(24)36)18-6-4-3-5-7-18)43-29-26(23)44-30(38)33(29)15-22(35)32-17-9-11-19(12-10-17)45(31,39)40/h3-14,23-25H,15H2,1-2H3,(H,32,35)(H2,31,39,40)
• InChIKey: BYJZPFNEXLSZSC-UHFFFAOYSA-N
• XLogP: 3.01
• TPSA: 167.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.76
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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

The IUPAC name of 2-[8-(3,4-dimethoxyphenyl)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-sulfamoylphenyl)acetamide (CID 43848233) is 2-[8-(3,4-dimethoxyphenyl)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-sulfamoylphenyl)acetamide.

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

The canonical SMILES for 2-[8-(3,4-dimethoxyphenyl)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-sulfamoylphenyl)acetamide is COc1ccc(C2c3sc(=O)n(CC(=O)Nc4ccc(S(N)(=O)=O)cc4)c3SC3C(=O)N(c4ccccc4)C(=O)C32)cc1OC.

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

The InChIKey is BYJZPFNEXLSZSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N4O8S3/c1-41-20-13-8-16(14-21(20)42-2)23-24-25(28(37)34(27(24)36)18-6-4-3-5-7-18)43-29-26(23)44-30(38)33(29)15-22(35)32-17-9-11-19(12-10-17)45(31,39)40/h3-14,23-25H,15H2,1-2H3,(H,32,35)(H2,31,39,40).

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

2-[8-(3,4-dimethoxyphenyl)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-sulfamoylphenyl)acetamide has a molecular weight of 666.76 g/mol, XLogP of 3.01, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[8-(3,4-dimethoxyphenyl)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-sulfamoylphenyl)acetamide is sourced from PubChem (CID 43848233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).