2-[8-(4-methoxyphenyl)-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-naphthalen-2-ylacetamide

C34H24F3N3O5S2 — CID 43847844

About 2-[8-(4-methoxyphenyl)-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-naphthalen-2-ylacetamide

2-[8-(4-methoxyphenyl)-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-naphthalen-2-ylacetamide (PubChem CID 43847844) has the molecular formula C34H24F3N3O5S2 and a molecular weight of 675.71 g/mol. Its IUPAC name is 2-[8-(4-methoxyphenyl)-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-naphthalen-2-ylacetamide.

Molecular Properties

• Compound Name: 2-[8-(4-methoxyphenyl)-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-naphthalen-2-ylacetamide
• PubChem CID: 43847844
• Molecular Formula: C34H24F3N3O5S2
• Molecular Weight: 675.71 g/mol
• Exact Mass: 675.11
• IUPAC Name: 2-[8-(4-methoxyphenyl)-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-naphthalen-2-ylacetamide
• SMILES: COc1ccc(C2c3sc(=O)n(CC(=O)Nc4ccc5ccccc5c4)c3SC3C(=O)N(c4cccc(C(F)(F)F)c4)C(=O)C32)cc1
• InChI: InChI=1S/C34H24F3N3O5S2/c1-45-24-13-10-19(11-14-24)26-27-28(31(43)40(30(27)42)23-8-4-7-21(16-23)34(35,36)37)46-32-29(26)47-33(44)39(32)17-25(41)38-22-12-9-18-5-2-3-6-20(18)15-22/h2-16,26-28H,17H2,1H3,(H,38,41)
• InChIKey: MZFDPNMBAYBMML-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 97.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.71
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	1
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-[8-(4-methoxyphenyl)-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-naphthalen-2-ylacetamide?

The IUPAC name of 2-[8-(4-methoxyphenyl)-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-naphthalen-2-ylacetamide (CID 43847844) is 2-[8-(4-methoxyphenyl)-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-naphthalen-2-ylacetamide.

What is the SMILES notation for 2-[8-(4-methoxyphenyl)-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-naphthalen-2-ylacetamide?

The canonical SMILES for 2-[8-(4-methoxyphenyl)-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-naphthalen-2-ylacetamide is COc1ccc(C2c3sc(=O)n(CC(=O)Nc4ccc5ccccc5c4)c3SC3C(=O)N(c4cccc(C(F)(F)F)c4)C(=O)C32)cc1.

What is the InChIKey of 2-[8-(4-methoxyphenyl)-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-naphthalen-2-ylacetamide?

The InChIKey is MZFDPNMBAYBMML-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H24F3N3O5S2/c1-45-24-13-10-19(11-14-24)26-27-28(31(43)40(30(27)42)23-8-4-7-21(16-23)34(35,36)37)46-32-29(26)47-33(44)39(32)17-25(41)38-22-12-9-18-5-2-3-6-20(18)15-22/h2-16,26-28H,17H2,1H3,(H,38,41).

What are the key properties of 2-[8-(4-methoxyphenyl)-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-naphthalen-2-ylacetamide?

2-[8-(4-methoxyphenyl)-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-naphthalen-2-ylacetamide has a molecular weight of 675.71 g/mol, XLogP of 6.52, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[8-(4-methoxyphenyl)-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-naphthalen-2-ylacetamide is sourced from PubChem (CID 43847844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).