8-[4-(dimethylamino)phenyl]-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione

C23H18F3N3O3S2 — CID 43850139

About 8-[4-(dimethylamino)phenyl]-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione

8-[4-(dimethylamino)phenyl]-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (PubChem CID 43850139) has the molecular formula C23H18F3N3O3S2 and a molecular weight of 505.54 g/mol. Its IUPAC name is 8-[4-(dimethylamino)phenyl]-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione.

Molecular Properties

• Compound Name: 8-[4-(dimethylamino)phenyl]-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
• PubChem CID: 43850139
• Molecular Formula: C23H18F3N3O3S2
• Molecular Weight: 505.54 g/mol
• Exact Mass: 505.07
• IUPAC Name: 8-[4-(dimethylamino)phenyl]-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
• SMILES: CN(C)c1ccc(C2c3sc(=O)[nH]c3SC3C(=O)N(c4cccc(C(F)(F)F)c4)C(=O)C32)cc1
• InChI: InChI=1S/C23H18F3N3O3S2/c1-28(2)13-8-6-11(7-9-13)15-16-18(33-19-17(15)34-22(32)27-19)21(31)29(20(16)30)14-5-3-4-12(10-14)23(24,25)26/h3-10,15-16,18H,1-2H3,(H,27,32)
• InChIKey: COUPGMBDNZHYOV-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 73.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.54
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[4-(dimethylamino)phenyl]-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?

The IUPAC name of 8-[4-(dimethylamino)phenyl]-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (CID 43850139) is 8-[4-(dimethylamino)phenyl]-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione.

What is the SMILES notation for 8-[4-(dimethylamino)phenyl]-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?

The canonical SMILES for 8-[4-(dimethylamino)phenyl]-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione is CN(C)c1ccc(C2c3sc(=O)[nH]c3SC3C(=O)N(c4cccc(C(F)(F)F)c4)C(=O)C32)cc1.

What is the InChIKey of 8-[4-(dimethylamino)phenyl]-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?

The InChIKey is COUPGMBDNZHYOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N3O3S2/c1-28(2)13-8-6-11(7-9-13)15-16-18(33-19-17(15)34-22(32)27-19)21(31)29(20(16)30)14-5-3-4-12(10-14)23(24,25)26/h3-10,15-16,18H,1-2H3,(H,27,32).

What are the key properties of 8-[4-(dimethylamino)phenyl]-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?

8-[4-(dimethylamino)phenyl]-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione has a molecular weight of 505.54 g/mol, XLogP of 4.32, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-(dimethylamino)phenyl]-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione is sourced from PubChem (CID 43850139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).