2-[(8R)-8-(4-hydroxyphenyl)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-phenylacetamide

C29H23N3O5S2 — CID 43845751

About 2-[(8R)-8-(4-hydroxyphenyl)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-phenylacetamide

2-[(8R)-8-(4-hydroxyphenyl)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-phenylacetamide (PubChem CID 43845751) has the molecular formula C29H23N3O5S2 and a molecular weight of 557.65 g/mol. Its IUPAC name is 2-[(8R)-8-(4-hydroxyphenyl)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-phenylacetamide.

Molecular Properties

• Compound Name: 2-[(8R)-8-(4-hydroxyphenyl)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-phenylacetamide
• PubChem CID: 43845751
• Molecular Formula: C29H23N3O5S2
• Molecular Weight: 557.65 g/mol
• Exact Mass: 557.11
• IUPAC Name: 2-[(8R)-8-(4-hydroxyphenyl)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-phenylacetamide
• SMILES: Cc1ccc(N2C(=O)C3Sc4c(sc(=O)n4CC(=O)Nc4ccccc4)[C@@H](c4ccc(O)cc4)C3C2=O)cc1
• InChI: InChI=1S/C29H23N3O5S2/c1-16-7-11-19(12-8-16)32-26(35)23-22(17-9-13-20(33)14-10-17)25-28(38-24(23)27(32)36)31(29(37)39-25)15-21(34)30-18-5-3-2-4-6-18/h2-14,22-24,33H,15H2,1H3,(H,30,34)/t22-,23?,24?/m0/s1
• InChIKey: LTPMOPWTLQJXGS-BOMBAVFCSA-N
• XLogP: 4.36
• TPSA: 108.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.65
LogP ≤ 5	4.36
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 2-[(8R)-8-(4-hydroxyphenyl)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-phenylacetamide?

The IUPAC name of 2-[(8R)-8-(4-hydroxyphenyl)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-phenylacetamide (CID 43845751) is 2-[(8R)-8-(4-hydroxyphenyl)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-phenylacetamide.

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

The canonical SMILES for 2-[(8R)-8-(4-hydroxyphenyl)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-phenylacetamide is Cc1ccc(N2C(=O)C3Sc4c(sc(=O)n4CC(=O)Nc4ccccc4)[C@@H](c4ccc(O)cc4)C3C2=O)cc1.

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

The InChIKey is LTPMOPWTLQJXGS-BOMBAVFCSA-N. The full InChI is InChI=1S/C29H23N3O5S2/c1-16-7-11-19(12-8-16)32-26(35)23-22(17-9-13-20(33)14-10-17)25-28(38-24(23)27(32)36)31(29(37)39-25)15-21(34)30-18-5-3-2-4-6-18/h2-14,22-24,33H,15H2,1H3,(H,30,34)/t22-,23?,24?/m0/s1.

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

2-[(8R)-8-(4-hydroxyphenyl)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-phenylacetamide has a molecular weight of 557.65 g/mol, XLogP of 4.36, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(8R)-8-(4-hydroxyphenyl)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-phenylacetamide is sourced from PubChem (CID 43845751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).