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

C27H22F3N3O5S2 — CID 16558500

IUPAC4-(2-morpholin-4-yl-2-oxoethyl)-8-phenyl-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
SMILESO=C(Cn1c2c(sc1=O)C(c1ccccc1)C1C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)C1S2)N1CCOCC1
InChIInChI=1S/C27H22F3N3O5S2/c28-27(29,30)16-7-4-8-17(13-16)33-23(35)20-19(15-5-2-1-3-6-15)22-25(39-21(20)24(33)36)32(26(37)40-22)14-18(34)31-9-11-38-12-10-31/h1-8,13,19-21H,9-12,14H2
InChIKeyQGXINRCAVFLIPK-UHFFFAOYSA-N
MW589.62 g/mol
LogP3.58
Rot. Bonds4

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

4-(2-morpholin-4-yl-2-oxoethyl)-8-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 16558500) has the molecular formula C27H22F3N3O5S2 and a molecular weight of 589.62 g/mol. Its IUPAC name is 4-(2-morpholin-4-yl-2-oxoethyl)-8-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 Name4-(2-morpholin-4-yl-2-oxoethyl)-8-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 CID16558500
Molecular FormulaC27H22F3N3O5S2
Molecular Weight589.62 g/mol
Exact Mass589.10
IUPAC Name4-(2-morpholin-4-yl-2-oxoethyl)-8-phenyl-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
SMILESO=C(Cn1c2c(sc1=O)C(c1ccccc1)C1C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)C1S2)N1CCOCC1
InChIInChI=1S/C27H22F3N3O5S2/c28-27(29,30)16-7-4-8-17(13-16)33-23(35)20-19(15-5-2-1-3-6-15)22-25(39-21(20)24(33)36)32(26(37)40-22)14-18(34)31-9-11-38-12-10-31/h1-8,13,19-21H,9-12,14H2
InChIKeyQGXINRCAVFLIPK-UHFFFAOYSA-N
XLogP3.58
TPSA88.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.62
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(2-morpholin-4-yl-2-oxoethyl)-8-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 4-(2-morpholin-4-yl-2-oxoethyl)-8-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 16558500) is 4-(2-morpholin-4-yl-2-oxoethyl)-8-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 4-(2-morpholin-4-yl-2-oxoethyl)-8-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 4-(2-morpholin-4-yl-2-oxoethyl)-8-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 O=C(Cn1c2c(sc1=O)C(c1ccccc1)C1C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)C1S2)N1CCOCC1.
What is the InChIKey of 4-(2-morpholin-4-yl-2-oxoethyl)-8-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 QGXINRCAVFLIPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F3N3O5S2/c28-27(29,30)16-7-4-8-17(13-16)33-23(35)20-19(15-5-2-1-3-6-15)22-25(39-21(20)24(33)36)32(26(37)40-22)14-18(34)31-9-11-38-12-10-31/h1-8,13,19-21H,9-12,14H2.
What are the key properties of 4-(2-morpholin-4-yl-2-oxoethyl)-8-phenyl-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?
4-(2-morpholin-4-yl-2-oxoethyl)-8-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 589.62 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-morpholin-4-yl-2-oxoethyl)-8-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 16558500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).