ethyl 4-[[2-[3-[5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetyl]amino]benzoate

C32H24F3N3O7S2 — CID 43852799

About ethyl 4-[[2-[3-[5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetyl]amino]benzoate

ethyl 4-[[2-[3-[5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetyl]amino]benzoate (PubChem CID 43852799) has the molecular formula C32H24F3N3O7S2 and a molecular weight of 683.69 g/mol. Its IUPAC name is ethyl 4-[[2-[3-[5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[[2-[3-[5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetyl]amino]benzoate
• PubChem CID: 43852799
• Molecular Formula: C32H24F3N3O7S2
• Molecular Weight: 683.69 g/mol
• Exact Mass: 683.10
• IUPAC Name: ethyl 4-[[2-[3-[5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetyl]amino]benzoate
• SMILES: CCOC(=O)c1ccc(NC(=O)COc2cccc(C3c4sc(=O)[nH]c4SC4C(=O)N(c5ccccc5C(F)(F)F)C(=O)C43)c2)cc1
• InChI: InChI=1S/C32H24F3N3O7S2/c1-2-44-30(42)16-10-12-18(13-11-16)36-22(39)15-45-19-7-5-6-17(14-19)23-24-26(46-27-25(23)47-31(43)37-27)29(41)38(28(24)40)21-9-4-3-8-20(21)32(33,34)35/h3-14,23-24,26H,2,15H2,1H3,(H,36,39)(H,37,43)
• InChIKey: HPUPFGFSLZDEHT-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 134.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.69
LogP ≤ 5	5.45
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 ethyl 4-[[2-[3-[5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetyl]amino]benzoate?

The IUPAC name of ethyl 4-[[2-[3-[5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetyl]amino]benzoate (CID 43852799) is ethyl 4-[[2-[3-[5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetyl]amino]benzoate.

What is the SMILES notation for ethyl 4-[[2-[3-[5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetyl]amino]benzoate?

The canonical SMILES for ethyl 4-[[2-[3-[5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)COc2cccc(C3c4sc(=O)[nH]c4SC4C(=O)N(c5ccccc5C(F)(F)F)C(=O)C43)c2)cc1.

What is the InChIKey of ethyl 4-[[2-[3-[5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetyl]amino]benzoate?

The InChIKey is HPUPFGFSLZDEHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24F3N3O7S2/c1-2-44-30(42)16-10-12-18(13-11-16)36-22(39)15-45-19-7-5-6-17(14-19)23-24-26(46-27-25(23)47-31(43)37-27)29(41)38(28(24)40)21-9-4-3-8-20(21)32(33,34)35/h3-14,23-24,26H,2,15H2,1H3,(H,36,39)(H,37,43).

What are the key properties of ethyl 4-[[2-[3-[5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetyl]amino]benzoate?

ethyl 4-[[2-[3-[5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetyl]amino]benzoate has a molecular weight of 683.69 g/mol, XLogP of 5.45, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[2-[3-[5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetyl]amino]benzoate is sourced from PubChem (CID 43852799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).