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

C23H18ClN3O5S2 — CID 21227125

About N-(4-chlorophenyl)-2-[8-(4-methoxyphenyl)-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-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide (PubChem CID 21227125) has the molecular formula C23H18ClN3O5S2 and a molecular weight of 516.00 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[8-(4-methoxyphenyl)-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-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
• PubChem CID: 21227125
• Molecular Formula: C23H18ClN3O5S2
• Molecular Weight: 516.00 g/mol
• Exact Mass: 515.04
• IUPAC Name: N-(4-chlorophenyl)-2-[8-(4-methoxyphenyl)-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)cc1
• InChI: InChI=1S/C23H18ClN3O5S2/c1-32-14-8-2-11(3-9-14)16-17-18(21(30)26-20(17)29)33-22-19(16)34-23(31)27(22)10-15(28)25-13-6-4-12(24)5-7-13/h2-9,16-18H,10H2,1H3,(H,25,28)(H,26,29,30)
• InChIKey: SGMWVIWUZHTDRR-UHFFFAOYSA-N
• XLogP: 3.09
• TPSA: 106.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.00
LogP ≤ 5	3.09
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 N-(4-chlorophenyl)-2-[8-(4-methoxyphenyl)-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-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide (CID 21227125) is N-(4-chlorophenyl)-2-[8-(4-methoxyphenyl)-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-(4-methoxyphenyl)-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-(4-methoxyphenyl)-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)cc1.

What is the InChIKey of N-(4-chlorophenyl)-2-[8-(4-methoxyphenyl)-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 SGMWVIWUZHTDRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN3O5S2/c1-32-14-8-2-11(3-9-14)16-17-18(21(30)26-20(17)29)33-22-19(16)34-23(31)27(22)10-15(28)25-13-6-4-12(24)5-7-13/h2-9,16-18H,10H2,1H3,(H,25,28)(H,26,29,30).

What are the key properties of N-(4-chlorophenyl)-2-[8-(4-methoxyphenyl)-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-(4-methoxyphenyl)-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 516.00 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-chlorophenyl)-2-[8-(4-methoxyphenyl)-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 21227125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).