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

C25H20F3N3O5S3 — CID 16558507

IUPAC4-(2-morpholin-4-yl-2-oxoethyl)-8-thiophen-2-yl-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(c1cccs1)C1C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)C1S2)N1CCOCC1
InChIInChI=1S/C25H20F3N3O5S3/c26-25(27,28)13-3-1-4-14(11-13)31-21(33)18-17(15-5-2-10-37-15)20-23(38-19(18)22(31)34)30(24(35)39-20)12-16(32)29-6-8-36-9-7-29/h1-5,10-11,17-19H,6-9,12H2
InChIKeyBMDOBLFYAJFULE-UHFFFAOYSA-N
MW595.65 g/mol
LogP3.64
Rot. Bonds4

About 4-(2-morpholin-4-yl-2-oxoethyl)-8-thiophen-2-yl-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-thiophen-2-yl-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 16558507) has the molecular formula C25H20F3N3O5S3 and a molecular weight of 595.65 g/mol. Its IUPAC name is 4-(2-morpholin-4-yl-2-oxoethyl)-8-thiophen-2-yl-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-thiophen-2-yl-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
PubChem CID16558507
Molecular FormulaC25H20F3N3O5S3
Molecular Weight595.65 g/mol
Exact Mass595.05
IUPAC Name4-(2-morpholin-4-yl-2-oxoethyl)-8-thiophen-2-yl-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(c1cccs1)C1C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)C1S2)N1CCOCC1
InChIInChI=1S/C25H20F3N3O5S3/c26-25(27,28)13-3-1-4-14(11-13)31-21(33)18-17(15-5-2-10-37-15)20-23(38-19(18)22(31)34)30(24(35)39-20)12-16(32)29-6-8-36-9-7-29/h1-5,10-11,17-19H,6-9,12H2
InChIKeyBMDOBLFYAJFULE-UHFFFAOYSA-N
XLogP3.64
TPSA88.92 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.65
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-morpholin-4-yl-2-oxoethyl)-8-thiophen-2-yl-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-thiophen-2-yl-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (CID 16558507) is 4-(2-morpholin-4-yl-2-oxoethyl)-8-thiophen-2-yl-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-thiophen-2-yl-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-thiophen-2-yl-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(c1cccs1)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-thiophen-2-yl-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 BMDOBLFYAJFULE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N3O5S3/c26-25(27,28)13-3-1-4-14(11-13)31-21(33)18-17(15-5-2-10-37-15)20-23(38-19(18)22(31)34)30(24(35)39-20)12-16(32)29-6-8-36-9-7-29/h1-5,10-11,17-19H,6-9,12H2.
What are the key properties of 4-(2-morpholin-4-yl-2-oxoethyl)-8-thiophen-2-yl-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-thiophen-2-yl-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 595.65 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-morpholin-4-yl-2-oxoethyl)-8-thiophen-2-yl-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 16558507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).