(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

C22H15F3N2O4S2 — CID 1308429

IUPAC(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
SMILESCOc1ccc([C@H]2c3sc(=O)[nH]c3S[C@@H]3C(=O)N(c4cccc(C(F)(F)F)c4)C(=O)[C@H]23)cc1
InChIInChI=1S/C22H15F3N2O4S2/c1-31-13-7-5-10(6-8-13)14-15-17(32-18-16(14)33-21(30)26-18)20(29)27(19(15)28)12-4-2-3-11(9-12)22(23,24)25/h2-9,14-15,17H,1H3,(H,26,30)/t14-,15-,17+/m1/s1
InChIKeyJUXVXGKFMYXHOU-INMHGKMJSA-N
MW492.50 g/mol
LogP4.26
Rot. Bonds3

About (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

(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 (PubChem CID 1308429) has the molecular formula C22H15F3N2O4S2 and a molecular weight of 492.50 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID1308429
Molecular FormulaC22H15F3N2O4S2
Molecular Weight492.50 g/mol
Exact Mass492.04
IUPAC Name(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
SMILESCOc1ccc([C@H]2c3sc(=O)[nH]c3S[C@@H]3C(=O)N(c4cccc(C(F)(F)F)c4)C(=O)[C@H]23)cc1
InChIInChI=1S/C22H15F3N2O4S2/c1-31-13-7-5-10(6-8-13)14-15-17(32-18-16(14)33-21(30)26-18)20(29)27(19(15)28)12-4-2-3-11(9-12)22(23,24)25/h2-9,14-15,17H,1H3,(H,26,30)/t14-,15-,17+/m1/s1
InChIKeyJUXVXGKFMYXHOU-INMHGKMJSA-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'}

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Related Compounds

(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
8-(4-methoxyphenyl)-5-sulfanylidene-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-10,12-dione
CID 18865978
(1S,8S,9S)-8-(4-methylphenyl)-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 51579009
8-(4-fluorophenyl)-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 43850088
8-[4-(dimethylamino)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 43850139
(1S,2R,9R,10R,11S,12S,16R)-9-(4-methoxyphenyl)-14-[3-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 99723418
(1R,2S,9R,10R,11R,12R,16S)-9-(4-methoxyphenyl)-14-[3-(trifluoromethyl)phenyl]-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
CID 98143882
(8S)-8-[4-[(4-chlorophenyl)methoxy]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 78578717
8-(3-phenoxyphenyl)-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 43850092
N-(4-methoxyphenyl)-2-[2-methoxy-4-[5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide
CID 43852443
(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
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc([C@H]2c3sc(=O)[nH]c3S[C@@H]3C(=O)N(c4cccc(C(F)(F)F)c4)C(=O)[C@H]23)cc1.
What is the InChIKey of (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?
The InChIKey is JUXVXGKFMYXHOU-INMHGKMJSA-N. The full InChI is InChI=1S/C22H15F3N2O4S2/c1-31-13-7-5-10(6-8-13)14-15-17(32-18-16(14)33-21(30)26-18)20(29)27(19(15)28)12-4-2-3-11(9-12)22(23,24)25/h2-9,14-15,17H,1H3,(H,26,30)/t14-,15-,17+/m1/s1.
What are the key properties of (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?
(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 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 (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 is sourced from PubChem (CID 1308429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).