2-[4-[(1R,8R,9R)-11-(4-chlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]-2-ethoxyphenoxy]-N-(4-hydroxyphenyl)acetamide

C30H24ClN3O7S2 — CID 19254249

About 2-[4-[(1R,8R,9R)-11-(4-chlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]-2-ethoxyphenoxy]-N-(4-hydroxyphenyl)acetamide

2-[4-[(1R,8R,9R)-11-(4-chlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]-2-ethoxyphenoxy]-N-(4-hydroxyphenyl)acetamide (PubChem CID 19254249) has the molecular formula C30H24ClN3O7S2 and a molecular weight of 638.12 g/mol. Its IUPAC name is 2-[4-[(1R,8R,9R)-11-(4-chlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]-2-ethoxyphenoxy]-N-(4-hydroxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[(1R,8R,9R)-11-(4-chlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]-2-ethoxyphenoxy]-N-(4-hydroxyphenyl)acetamide
• PubChem CID: 19254249
• Molecular Formula: C30H24ClN3O7S2
• Molecular Weight: 638.12 g/mol
• Exact Mass: 637.07
• IUPAC Name: 2-[4-[(1R,8R,9R)-11-(4-chlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]-2-ethoxyphenoxy]-N-(4-hydroxyphenyl)acetamide
• SMILES: CCOc1cc([C@@H]2c3sc(=O)[nH]c3S[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]23)ccc1OCC(=O)Nc1ccc(O)cc1
• InChI: InChI=1S/C30H24ClN3O7S2/c1-2-40-21-13-15(3-12-20(21)41-14-22(36)32-17-6-10-19(35)11-7-17)23-24-26(42-27-25(23)43-30(39)33-27)29(38)34(28(24)37)18-8-4-16(31)5-9-18/h3-13,23-24,26,35H,2,14H2,1H3,(H,32,36)(H,33,39)/t23-,24-,26+/m0/s1
• InChIKey: PMLMIRQVXUAOPP-KYPHJKQUSA-N
• XLogP: 5.01
• TPSA: 138.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.12
LogP ≤ 5	5.01
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': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1R,8R,9R)-11-(4-chlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]-2-ethoxyphenoxy]-N-(4-hydroxyphenyl)acetamide?

The IUPAC name of 2-[4-[(1R,8R,9R)-11-(4-chlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]-2-ethoxyphenoxy]-N-(4-hydroxyphenyl)acetamide (CID 19254249) is 2-[4-[(1R,8R,9R)-11-(4-chlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]-2-ethoxyphenoxy]-N-(4-hydroxyphenyl)acetamide.

What is the SMILES notation for 2-[4-[(1R,8R,9R)-11-(4-chlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]-2-ethoxyphenoxy]-N-(4-hydroxyphenyl)acetamide?

The canonical SMILES for 2-[4-[(1R,8R,9R)-11-(4-chlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]-2-ethoxyphenoxy]-N-(4-hydroxyphenyl)acetamide is CCOc1cc([C@@H]2c3sc(=O)[nH]c3S[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]23)ccc1OCC(=O)Nc1ccc(O)cc1.

What is the InChIKey of 2-[4-[(1R,8R,9R)-11-(4-chlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]-2-ethoxyphenoxy]-N-(4-hydroxyphenyl)acetamide?

The InChIKey is PMLMIRQVXUAOPP-KYPHJKQUSA-N. The full InChI is InChI=1S/C30H24ClN3O7S2/c1-2-40-21-13-15(3-12-20(21)41-14-22(36)32-17-6-10-19(35)11-7-17)23-24-26(42-27-25(23)43-30(39)33-27)29(38)34(28(24)37)18-8-4-16(31)5-9-18/h3-13,23-24,26,35H,2,14H2,1H3,(H,32,36)(H,33,39)/t23-,24-,26+/m0/s1.

What are the key properties of 2-[4-[(1R,8R,9R)-11-(4-chlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]-2-ethoxyphenoxy]-N-(4-hydroxyphenyl)acetamide?

2-[4-[(1R,8R,9R)-11-(4-chlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]-2-ethoxyphenoxy]-N-(4-hydroxyphenyl)acetamide has a molecular weight of 638.12 g/mol, XLogP of 5.01, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(1R,8R,9R)-11-(4-chlorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]-2-ethoxyphenoxy]-N-(4-hydroxyphenyl)acetamide is sourced from PubChem (CID 19254249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).