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

C24H20ClN3O6S2 — CID 21227124

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

N-(4-chlorophenyl)-2-[8-(3,4-dimethoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide (PubChem CID 21227124) has the molecular formula C24H20ClN3O6S2 and a molecular weight of 546.03 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[8-(3,4-dimethoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide.

Molecular Properties

• Compound Name: N-(4-chlorophenyl)-2-[8-(3,4-dimethoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
• PubChem CID: 21227124
• Molecular Formula: C24H20ClN3O6S2
• Molecular Weight: 546.03 g/mol
• Exact Mass: 545.05
• IUPAC Name: N-(4-chlorophenyl)-2-[8-(3,4-dimethoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
• SMILES: COc1ccc(C2c3sc(=O)n(CC(=O)Nc4ccc(Cl)cc4)c3SC3C(=O)NC(=O)C32)cc1OC
• InChI: InChI=1S/C24H20ClN3O6S2/c1-33-14-8-3-11(9-15(14)34-2)17-18-19(22(31)27-21(18)30)35-23-20(17)36-24(32)28(23)10-16(29)26-13-6-4-12(25)5-7-13/h3-9,17-19H,10H2,1-2H3,(H,26,29)(H,27,30,31)
• InChIKey: XLDVVNYNFPPFGS-UHFFFAOYSA-N
• XLogP: 3.10
• TPSA: 115.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.03
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of N-(4-chlorophenyl)-2-[8-(3,4-dimethoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide (CID 21227124) is N-(4-chlorophenyl)-2-[8-(3,4-dimethoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide.

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

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

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

The InChIKey is XLDVVNYNFPPFGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN3O6S2/c1-33-14-8-3-11(9-15(14)34-2)17-18-19(22(31)27-21(18)30)35-23-20(17)36-24(32)28(23)10-16(29)26-13-6-4-12(25)5-7-13/h3-9,17-19H,10H2,1-2H3,(H,26,29)(H,27,30,31).

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

N-(4-chlorophenyl)-2-[8-(3,4-dimethoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide has a molecular weight of 546.03 g/mol, XLogP of 3.10, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-chlorophenyl)-2-[8-(3,4-dimethoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide is sourced from PubChem (CID 21227124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).