(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

C21H16N2O4S2 — CID 78581252

IUPAC(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
SMILESCOc1ccc(N2C(=O)C3Sc4[nH]c(=O)sc4[C@H](c4ccccc4)C3C2=O)cc1
InChIInChI=1S/C21H16N2O4S2/c1-27-13-9-7-12(8-10-13)23-19(24)15-14(11-5-3-2-4-6-11)16-18(22-21(26)29-16)28-17(15)20(23)25/h2-10,14-15,17H,1H3,(H,22,26)/t14-,15?,17?/m1/s1
InChIKeyZQKNEFWUUBUXNM-HPUBIQBYSA-N
MW424.50 g/mol
LogP3.24
Rot. Bonds3

About (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

(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 (PubChem CID 78581252) has the molecular formula C21H16N2O4S2 and a molecular weight of 424.50 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID78581252
Molecular FormulaC21H16N2O4S2
Molecular Weight424.50 g/mol
Exact Mass424.06
IUPAC Name(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
SMILESCOc1ccc(N2C(=O)C3Sc4[nH]c(=O)sc4[C@H](c4ccccc4)C3C2=O)cc1
InChIInChI=1S/C21H16N2O4S2/c1-27-13-9-7-12(8-10-13)23-19(24)15-14(11-5-3-2-4-6-11)16-18(22-21(26)29-16)28-17(15)20(23)25/h2-10,14-15,17H,1H3,(H,22,26)/t14-,15?,17?/m1/s1
InChIKeyZQKNEFWUUBUXNM-HPUBIQBYSA-N
XLogP3.24
TPSA79.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 53.24
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

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
(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
11-(4-methoxyphenyl)-8-(3-phenoxyphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 43850154
(1S,8S,9R)-11-(4-ethoxyphenyl)-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 6559988
(1R,8R,9R)-11-(4-methoxyphenyl)-8-pyridin-3-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 19251583
(1R,8R,9R)-11-(4-methoxyphenyl)-8-(2-methylphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 19251597
(1R,8S,9R)-11-(4-bromophenyl)-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 51574602
(1R,8R,9R)-8-[4-(diethylamino)phenyl]-11-(4-methoxyphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 19251637
8-(furan-2-yl)-11-(4-methoxyphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 43850176
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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(N2C(=O)C3Sc4[nH]c(=O)sc4[C@H](c4ccccc4)C3C2=O)cc1.
What is the InChIKey of (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?
The InChIKey is ZQKNEFWUUBUXNM-HPUBIQBYSA-N. The full InChI is InChI=1S/C21H16N2O4S2/c1-27-13-9-7-12(8-10-13)23-19(24)15-14(11-5-3-2-4-6-11)16-18(22-21(26)29-16)28-17(15)20(23)25/h2-10,14-15,17H,1H3,(H,22,26)/t14-,15?,17?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 424.50 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 78581252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).