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

C22H15F3N2O4S2 — CID 43850262

IUPAC8-(4-methoxyphenyl)-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
SMILESCOc1ccc(C2c3sc(=O)[nH]c3SC3C(=O)N(c4ccccc4C(F)(F)F)C(=O)C32)cc1
InChIInChI=1S/C22H15F3N2O4S2/c1-31-11-8-6-10(7-9-11)14-15-17(32-18-16(14)33-21(30)26-18)20(29)27(19(15)28)13-5-3-2-4-12(13)22(23,24)25/h2-9,14-15,17H,1H3,(H,26,30)
InChIKeyGFWUWFHYAKHKJT-UHFFFAOYSA-N
MW492.50 g/mol
LogP4.26
Rot. Bonds3

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

8-(4-methoxyphenyl)-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 43850262) has the molecular formula C22H15F3N2O4S2 and a molecular weight of 492.50 g/mol. Its IUPAC name is 8-(4-methoxyphenyl)-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 Name8-(4-methoxyphenyl)-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
PubChem CID43850262
Molecular FormulaC22H15F3N2O4S2
Molecular Weight492.50 g/mol
Exact Mass492.04
IUPAC Name8-(4-methoxyphenyl)-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
SMILESCOc1ccc(C2c3sc(=O)[nH]c3SC3C(=O)N(c4ccccc4C(F)(F)F)C(=O)C32)cc1
InChIInChI=1S/C22H15F3N2O4S2/c1-31-11-8-6-10(7-9-11)14-15-17(32-18-16(14)33-21(30)26-18)20(29)27(19(15)28)13-5-3-2-4-12(13)22(23,24)25/h2-9,14-15,17H,1H3,(H,26,30)
InChIKeyGFWUWFHYAKHKJT-UHFFFAOYSA-N
XLogP4.26
TPSA79.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.50
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

(8S)-8-[4-(dimethylamino)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 78578628
ethyl 2-[4-[5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetate
CID 43852790
(8S)-11-(4-methoxyphenyl)-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 78581252
(1S,8S,9S)-8-(4-methoxyphenyl)-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 1308429
(1R,8S,9R)-8-(4-methoxyphenyl)-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 27870591
(8S)-8-pyridin-3-yl-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 78581915
(1S,8R,9S)-8-(4-methoxyphenyl)-11-(4-methylphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 92540129
8-(2-hydroxyphenyl)-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 43850269
8-(4-methoxyphenyl)-11-(4-methylphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 3639154
(8S)-8-[4-(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 78580589
(1R,8R,9R)-8-[3-methoxy-4-[(3-methylphenyl)methoxy]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 19251724
ethyl 2-[2-methoxy-4-[(8S)-5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetate
CID 78579958

Frequently Asked Questions

What is the IUPAC name of 8-(4-methoxyphenyl)-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-(4-methoxyphenyl)-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (CID 43850262) is 8-(4-methoxyphenyl)-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-(4-methoxyphenyl)-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-(4-methoxyphenyl)-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione is COc1ccc(C2c3sc(=O)[nH]c3SC3C(=O)N(c4ccccc4C(F)(F)F)C(=O)C32)cc1.
What is the InChIKey of 8-(4-methoxyphenyl)-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 GFWUWFHYAKHKJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3N2O4S2/c1-31-11-8-6-10(7-9-11)14-15-17(32-18-16(14)33-21(30)26-18)20(29)27(19(15)28)13-5-3-2-4-12(13)22(23,24)25/h2-9,14-15,17H,1H3,(H,26,30).
What are the key properties of 8-(4-methoxyphenyl)-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?
8-(4-methoxyphenyl)-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 492.50 g/mol, XLogP of 4.26, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-methoxyphenyl)-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 43850262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).