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

C30H22F3N3O5S2 — CID 43848294

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

2-[8-(4-methoxyphenyl)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[2-(trifluoromethyl)phenyl]acetamide (PubChem CID 43848294) has the molecular formula C30H22F3N3O5S2 and a molecular weight of 625.65 g/mol. Its IUPAC name is 2-[8-(4-methoxyphenyl)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[2-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[8-(4-methoxyphenyl)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
• PubChem CID: 43848294
• Molecular Formula: C30H22F3N3O5S2
• Molecular Weight: 625.65 g/mol
• Exact Mass: 625.10
• IUPAC Name: 2-[8-(4-methoxyphenyl)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
• SMILES: COc1ccc(C2c3sc(=O)n(CC(=O)Nc4ccccc4C(F)(F)F)c3SC3C(=O)N(c4ccccc4)C(=O)C32)cc1
• InChI: InChI=1S/C30H22F3N3O5S2/c1-41-18-13-11-16(12-14-18)22-23-24(27(39)36(26(23)38)17-7-3-2-4-8-17)42-28-25(22)43-29(40)35(28)15-21(37)34-20-10-6-5-9-19(20)30(31,32)33/h2-14,22-24H,15H2,1H3,(H,34,37)
• InChIKey: CNYVHOUHTOUPFM-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 97.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.65
LogP ≤ 5	5.37
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-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?

The IUPAC name of 2-[8-(4-methoxyphenyl)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[2-(trifluoromethyl)phenyl]acetamide (CID 43848294) is 2-[8-(4-methoxyphenyl)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[2-(trifluoromethyl)phenyl]acetamide.

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

The canonical SMILES for 2-[8-(4-methoxyphenyl)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[2-(trifluoromethyl)phenyl]acetamide is COc1ccc(C2c3sc(=O)n(CC(=O)Nc4ccccc4C(F)(F)F)c3SC3C(=O)N(c4ccccc4)C(=O)C32)cc1.

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

The InChIKey is CNYVHOUHTOUPFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22F3N3O5S2/c1-41-18-13-11-16(12-14-18)22-23-24(27(39)36(26(23)38)17-7-3-2-4-8-17)42-28-25(22)43-29(40)35(28)15-21(37)34-20-10-6-5-9-19(20)30(31,32)33/h2-14,22-24H,15H2,1H3,(H,34,37).

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

2-[8-(4-methoxyphenyl)-5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[2-(trifluoromethyl)phenyl]acetamide has a molecular weight of 625.65 g/mol, XLogP of 5.37, 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-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[2-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 43848294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).