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

C31H30F3N3O5S2 — CID 16558503

IUPAC8-(4-tert-butylphenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
SMILESCC(C)(C)c1ccc(C2c3sc(=O)n(CC(=O)N4CCOCC4)c3SC3C(=O)N(c4cccc(C(F)(F)F)c4)C(=O)C32)cc1
InChIInChI=1S/C31H30F3N3O5S2/c1-30(2,3)18-9-7-17(8-10-18)22-23-24(27(40)37(26(23)39)20-6-4-5-19(15-20)31(32,33)34)43-28-25(22)44-29(41)36(28)16-21(38)35-11-13-42-14-12-35/h4-10,15,22-24H,11-14,16H2,1-3H3
InChIKeySVDXBVCUYDKTGA-UHFFFAOYSA-N
MW645.73 g/mol
LogP4.88
Rot. Bonds4

About 8-(4-tert-butylphenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-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-tert-butylphenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-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 16558503) has the molecular formula C31H30F3N3O5S2 and a molecular weight of 645.73 g/mol. Its IUPAC name is 8-(4-tert-butylphenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-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 Name8-(4-tert-butylphenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
PubChem CID16558503
Molecular FormulaC31H30F3N3O5S2
Molecular Weight645.73 g/mol
Exact Mass645.16
IUPAC Name8-(4-tert-butylphenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
SMILESCC(C)(C)c1ccc(C2c3sc(=O)n(CC(=O)N4CCOCC4)c3SC3C(=O)N(c4cccc(C(F)(F)F)c4)C(=O)C32)cc1
InChIInChI=1S/C31H30F3N3O5S2/c1-30(2,3)18-9-7-17(8-10-18)22-23-24(27(40)37(26(23)39)20-6-4-5-19(15-20)31(32,33)34)43-28-25(22)44-29(41)36(28)16-21(38)35-11-13-42-14-12-35/h4-10,15,22-24H,11-14,16H2,1-3H3
InChIKeySVDXBVCUYDKTGA-UHFFFAOYSA-N
XLogP4.88
TPSA88.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500645.73
LogP ≤ 54.88
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'}

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Frequently Asked Questions

What is the IUPAC name of 8-(4-tert-butylphenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-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-tert-butylphenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (CID 16558503) is 8-(4-tert-butylphenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-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-tert-butylphenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-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-tert-butylphenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione is CC(C)(C)c1ccc(C2c3sc(=O)n(CC(=O)N4CCOCC4)c3SC3C(=O)N(c4cccc(C(F)(F)F)c4)C(=O)C32)cc1.
What is the InChIKey of 8-(4-tert-butylphenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-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 SVDXBVCUYDKTGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F3N3O5S2/c1-30(2,3)18-9-7-17(8-10-18)22-23-24(27(40)37(26(23)39)20-6-4-5-19(15-20)31(32,33)34)43-28-25(22)44-29(41)36(28)16-21(38)35-11-13-42-14-12-35/h4-10,15,22-24H,11-14,16H2,1-3H3.
What are the key properties of 8-(4-tert-butylphenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-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-tert-butylphenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-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 645.73 g/mol, XLogP of 4.88, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-tert-butylphenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-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 16558503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).