2-[11-(4-chlorophenyl)-8,8-dimethyl-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

C24H20ClN3O5S2 — CID 16636813

About 2-[11-(4-chlorophenyl)-8,8-dimethyl-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-chlorophenyl)-8,8-dimethyl-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 16636813) has the molecular formula C24H20ClN3O5S2 and a molecular weight of 530.03 g/mol. Its IUPAC name is 2-[11-(4-chlorophenyl)-8,8-dimethyl-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-chlorophenyl)-8,8-dimethyl-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: 16636813
• Molecular Formula: C24H20ClN3O5S2
• Molecular Weight: 530.03 g/mol
• Exact Mass: 529.05
• IUPAC Name: 2-[11-(4-chlorophenyl)-8,8-dimethyl-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: CC1(C)c2sc(=O)n(CC(=O)Nc3ccc(O)cc3)c2SC2C(=O)N(c3ccc(Cl)cc3)C(=O)C21
• InChI: InChI=1S/C24H20ClN3O5S2/c1-24(2)17-18(21(32)28(20(17)31)14-7-3-12(25)4-8-14)34-22-19(24)35-23(33)27(22)11-16(30)26-13-5-9-15(29)10-6-13/h3-10,17-18,29H,11H2,1-2H3,(H,26,30)
• InChIKey: IDRGFUSGYRZHBB-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 108.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.03
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[11-(4-chlorophenyl)-8,8-dimethyl-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-chlorophenyl)-8,8-dimethyl-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 16636813) is 2-[11-(4-chlorophenyl)-8,8-dimethyl-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-chlorophenyl)-8,8-dimethyl-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-chlorophenyl)-8,8-dimethyl-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 CC1(C)c2sc(=O)n(CC(=O)Nc3ccc(O)cc3)c2SC2C(=O)N(c3ccc(Cl)cc3)C(=O)C21.

What is the InChIKey of 2-[11-(4-chlorophenyl)-8,8-dimethyl-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 IDRGFUSGYRZHBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN3O5S2/c1-24(2)17-18(21(32)28(20(17)31)14-7-3-12(25)4-8-14)34-22-19(24)35-23(33)27(22)11-16(30)26-13-5-9-15(29)10-6-13/h3-10,17-18,29H,11H2,1-2H3,(H,26,30).

What are the key properties of 2-[11-(4-chlorophenyl)-8,8-dimethyl-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-chlorophenyl)-8,8-dimethyl-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 530.03 g/mol, XLogP of 3.85, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[11-(4-chlorophenyl)-8,8-dimethyl-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 16636813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).