2-[(8R)-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]-N-(4-methylphenyl)acetamide

C25H23N3O6S2 — CID 43846617

About 2-[(8R)-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]-N-(4-methylphenyl)acetamide

2-[(8R)-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]-N-(4-methylphenyl)acetamide (PubChem CID 43846617) has the molecular formula C25H23N3O6S2 and a molecular weight of 525.61 g/mol. Its IUPAC name is 2-[(8R)-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]-N-(4-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(8R)-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]-N-(4-methylphenyl)acetamide
• PubChem CID: 43846617
• Molecular Formula: C25H23N3O6S2
• Molecular Weight: 525.61 g/mol
• Exact Mass: 525.10
• IUPAC Name: 2-[(8R)-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]-N-(4-methylphenyl)acetamide
• SMILES: COc1ccc([C@@H]2c3sc(=O)n(CC(=O)Nc4ccc(C)cc4)c3SC3C(=O)NC(=O)C32)cc1OC
• InChI: InChI=1S/C25H23N3O6S2/c1-12-4-7-14(8-5-12)26-17(29)11-28-24-21(36-25(28)32)18(19-20(35-24)23(31)27-22(19)30)13-6-9-15(33-2)16(10-13)34-3/h4-10,18-20H,11H2,1-3H3,(H,26,29)(H,27,30,31)/t18-,19?,20?/m0/s1
• InChIKey: AIIBWYFSEIKZMD-HDYDNRTBSA-N
• XLogP: 2.75
• 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	525.61
LogP ≤ 5	2.75
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 2-[(8R)-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]-N-(4-methylphenyl)acetamide?

The IUPAC name of 2-[(8R)-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]-N-(4-methylphenyl)acetamide (CID 43846617) is 2-[(8R)-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]-N-(4-methylphenyl)acetamide.

What is the SMILES notation for 2-[(8R)-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]-N-(4-methylphenyl)acetamide?

The canonical SMILES for 2-[(8R)-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]-N-(4-methylphenyl)acetamide is COc1ccc([C@@H]2c3sc(=O)n(CC(=O)Nc4ccc(C)cc4)c3SC3C(=O)NC(=O)C32)cc1OC.

What is the InChIKey of 2-[(8R)-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]-N-(4-methylphenyl)acetamide?

The InChIKey is AIIBWYFSEIKZMD-HDYDNRTBSA-N. The full InChI is InChI=1S/C25H23N3O6S2/c1-12-4-7-14(8-5-12)26-17(29)11-28-24-21(36-25(28)32)18(19-20(35-24)23(31)27-22(19)30)13-6-9-15(33-2)16(10-13)34-3/h4-10,18-20H,11H2,1-3H3,(H,26,29)(H,27,30,31)/t18-,19?,20?/m0/s1.

What are the key properties of 2-[(8R)-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]-N-(4-methylphenyl)acetamide?

2-[(8R)-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]-N-(4-methylphenyl)acetamide has a molecular weight of 525.61 g/mol, XLogP of 2.75, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(8R)-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]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 43846617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).