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

C31H24F3N3O6S2 — CID 21227621

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

2-[8-(3-ethoxy-4-hydroxyphenyl)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-phenylacetamide (PubChem CID 21227621) has the molecular formula C31H24F3N3O6S2 and a molecular weight of 655.68 g/mol. Its IUPAC name is 2-[8-(3-ethoxy-4-hydroxyphenyl)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-phenylacetamide.

Molecular Properties

• Compound Name: 2-[8-(3-ethoxy-4-hydroxyphenyl)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-phenylacetamide
• PubChem CID: 21227621
• Molecular Formula: C31H24F3N3O6S2
• Molecular Weight: 655.68 g/mol
• Exact Mass: 655.11
• IUPAC Name: 2-[8-(3-ethoxy-4-hydroxyphenyl)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-phenylacetamide
• SMILES: CCOc1cc(C2c3sc(=O)n(CC(=O)Nc4ccccc4)c3SC3C(=O)N(c4cccc(C(F)(F)F)c4)C(=O)C32)ccc1O
• InChI: InChI=1S/C31H24F3N3O6S2/c1-2-43-21-13-16(11-12-20(21)38)23-24-25(28(41)37(27(24)40)19-10-6-7-17(14-19)31(32,33)34)44-29-26(23)45-30(42)36(29)15-22(39)35-18-8-4-3-5-9-18/h3-14,23-25,38H,2,15H2,1H3,(H,35,39)
• InChIKey: KSOHURRPBXMRIO-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 117.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.68
LogP ≤ 5	5.47
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-[8-(3-ethoxy-4-hydroxyphenyl)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-phenylacetamide?

The IUPAC name of 2-[8-(3-ethoxy-4-hydroxyphenyl)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-phenylacetamide (CID 21227621) is 2-[8-(3-ethoxy-4-hydroxyphenyl)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-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-[8-(3-ethoxy-4-hydroxyphenyl)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-phenylacetamide?

The canonical SMILES for 2-[8-(3-ethoxy-4-hydroxyphenyl)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-phenylacetamide is CCOc1cc(C2c3sc(=O)n(CC(=O)Nc4ccccc4)c3SC3C(=O)N(c4cccc(C(F)(F)F)c4)C(=O)C32)ccc1O.

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

The InChIKey is KSOHURRPBXMRIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24F3N3O6S2/c1-2-43-21-13-16(11-12-20(21)38)23-24-25(28(41)37(27(24)40)19-10-6-7-17(14-19)31(32,33)34)44-29-26(23)45-30(42)36(29)15-22(39)35-18-8-4-3-5-9-18/h3-14,23-25,38H,2,15H2,1H3,(H,35,39).

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

2-[8-(3-ethoxy-4-hydroxyphenyl)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-phenylacetamide has a molecular weight of 655.68 g/mol, XLogP of 5.47, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[8-(3-ethoxy-4-hydroxyphenyl)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-phenylacetamide is sourced from PubChem (CID 21227621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).