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

C27H22F3N3O6S2 — CID 43852856

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

8-[2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (PubChem CID 43852856) has the molecular formula C27H22F3N3O6S2 and a molecular weight of 605.62 g/mol. Its IUPAC name is 8-[2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-11-[2-(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-[2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
• PubChem CID: 43852856
• Molecular Formula: C27H22F3N3O6S2
• Molecular Weight: 605.62 g/mol
• Exact Mass: 605.09
• IUPAC Name: 8-[2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
• SMILES: O=C(COc1ccccc1C1c2sc(=O)[nH]c2SC2C(=O)N(c3ccccc3C(F)(F)F)C(=O)C21)N1CCOCC1
• InChI: InChI=1S/C27H22F3N3O6S2/c28-27(29,30)15-6-2-3-7-16(15)33-24(35)20-19(21-23(31-26(37)41-21)40-22(20)25(33)36)14-5-1-4-8-17(14)39-13-18(34)32-9-11-38-12-10-32/h1-8,19-20,22H,9-13H2,(H,31,37)
• InChIKey: GVWQLFWEOANLCI-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 109.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.62
LogP ≤ 5	3.49
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 8-[2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-11-[2-(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-[2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (CID 43852856) is 8-[2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-11-[2-(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-[2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-11-[2-(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-[2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione is O=C(COc1ccccc1C1c2sc(=O)[nH]c2SC2C(=O)N(c3ccccc3C(F)(F)F)C(=O)C21)N1CCOCC1.

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

The InChIKey is GVWQLFWEOANLCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F3N3O6S2/c28-27(29,30)15-6-2-3-7-16(15)33-24(35)20-19(21-23(31-26(37)41-21)40-22(20)25(33)36)14-5-1-4-8-17(14)39-13-18(34)32-9-11-38-12-10-32/h1-8,19-20,22H,9-13H2,(H,31,37).

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

8-[2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-11-[2-(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 605.62 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-11-[2-(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 43852856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).