2-[(8R)-8-(3-ethoxy-4-hydroxyphenyl)-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 43846619

About 2-[(8R)-8-(3-ethoxy-4-hydroxyphenyl)-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-ethoxy-4-hydroxyphenyl)-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 43846619) has the molecular formula C25H23N3O6S2 and a molecular weight of 525.61 g/mol. Its IUPAC name is 2-[(8R)-8-(3-ethoxy-4-hydroxyphenyl)-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-ethoxy-4-hydroxyphenyl)-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: 43846619
• Molecular Formula: C25H23N3O6S2
• Molecular Weight: 525.61 g/mol
• Exact Mass: 525.10
• IUPAC Name: 2-[(8R)-8-(3-ethoxy-4-hydroxyphenyl)-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: CCOc1cc([C@@H]2c3sc(=O)n(CC(=O)Nc4ccc(C)cc4)c3SC3C(=O)NC(=O)C32)ccc1O
• InChI: InChI=1S/C25H23N3O6S2/c1-3-34-16-10-13(6-9-15(16)29)18-19-20(23(32)27-22(19)31)35-24-21(18)36-25(33)28(24)11-17(30)26-14-7-4-12(2)5-8-14/h4-10,18-20,29H,3,11H2,1-2H3,(H,26,30)(H,27,31,32)/t18-,19?,20?/m0/s1
• InChIKey: HXVGEOHLVQVUPN-HDYDNRTBSA-N
• XLogP: 2.84
• TPSA: 126.73 Ų
• H-Bond Donors: 3
• 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	2.84
H-Bond Donors ≤ 5	3
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-ethoxy-4-hydroxyphenyl)-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-ethoxy-4-hydroxyphenyl)-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 43846619) is 2-[(8R)-8-(3-ethoxy-4-hydroxyphenyl)-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-ethoxy-4-hydroxyphenyl)-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-ethoxy-4-hydroxyphenyl)-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 CCOc1cc([C@@H]2c3sc(=O)n(CC(=O)Nc4ccc(C)cc4)c3SC3C(=O)NC(=O)C32)ccc1O.

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

What are the key properties of 2-[(8R)-8-(3-ethoxy-4-hydroxyphenyl)-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-ethoxy-4-hydroxyphenyl)-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 2.84, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(8R)-8-(3-ethoxy-4-hydroxyphenyl)-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 43846619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).