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

C21H14Cl2N2O4S2 — CID 43850156

IUPAC8-(2,3-dichlorophenyl)-11-(4-methoxyphenyl)-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)sc4C(c4cccc(Cl)c4Cl)C3C2=O)cc1
InChIInChI=1S/C21H14Cl2N2O4S2/c1-29-10-7-5-9(6-8-10)25-19(26)14-13(11-3-2-4-12(22)15(11)23)16-18(24-21(28)31-16)30-17(14)20(25)27/h2-8,13-14,17H,1H3,(H,24,28)
InChIKeyIUEHMWVGEUQHMU-UHFFFAOYSA-N
MW493.39 g/mol
LogP4.55
Rot. Bonds3

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

8-(2,3-dichlorophenyl)-11-(4-methoxyphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (PubChem CID 43850156) has the molecular formula C21H14Cl2N2O4S2 and a molecular weight of 493.39 g/mol. Its IUPAC name is 8-(2,3-dichlorophenyl)-11-(4-methoxyphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione.

Molecular Properties

Compound Name8-(2,3-dichlorophenyl)-11-(4-methoxyphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
PubChem CID43850156
Molecular FormulaC21H14Cl2N2O4S2
Molecular Weight493.39 g/mol
Exact Mass491.98
IUPAC Name8-(2,3-dichlorophenyl)-11-(4-methoxyphenyl)-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)sc4C(c4cccc(Cl)c4Cl)C3C2=O)cc1
InChIInChI=1S/C21H14Cl2N2O4S2/c1-29-10-7-5-9(6-8-10)25-19(26)14-13(11-3-2-4-12(22)15(11)23)16-18(24-21(28)31-16)30-17(14)20(25)27/h2-8,13-14,17H,1H3,(H,24,28)
InChIKeyIUEHMWVGEUQHMU-UHFFFAOYSA-N
XLogP4.55
TPSA79.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.39
LogP ≤ 54.55
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-(2,3-dichlorophenyl)-11-(4-methoxyphenyl)-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)-11-(4-chlorophenyl)-8-(2,3-dichlorophenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 78578693
(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
(8S)-8-(2,3-dichlorophenyl)-11-(4-nitrophenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 78579284
(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-(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-(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
11-(4-chlorophenyl)-8-(2-methylphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 43849918
(1R,8R,9R)-11-(4-chlorophenyl)-8-(2-methylphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 19251351
(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
(8S)-11-(4-methoxyphenyl)-8-[2-[(3-methylphenyl)methoxy]phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
CID 78578471

Frequently Asked Questions

What is the IUPAC name of 8-(2,3-dichlorophenyl)-11-(4-methoxyphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?
The IUPAC name of 8-(2,3-dichlorophenyl)-11-(4-methoxyphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (CID 43850156) is 8-(2,3-dichlorophenyl)-11-(4-methoxyphenyl)-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-(2,3-dichlorophenyl)-11-(4-methoxyphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?
The canonical SMILES for 8-(2,3-dichlorophenyl)-11-(4-methoxyphenyl)-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)sc4C(c4cccc(Cl)c4Cl)C3C2=O)cc1.
What is the InChIKey of 8-(2,3-dichlorophenyl)-11-(4-methoxyphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?
The InChIKey is IUEHMWVGEUQHMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Cl2N2O4S2/c1-29-10-7-5-9(6-8-10)25-19(26)14-13(11-3-2-4-12(22)15(11)23)16-18(24-21(28)31-16)30-17(14)20(25)27/h2-8,13-14,17H,1H3,(H,24,28).
What are the key properties of 8-(2,3-dichlorophenyl)-11-(4-methoxyphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?
8-(2,3-dichlorophenyl)-11-(4-methoxyphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione has a molecular weight of 493.39 g/mol, XLogP of 4.55, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,3-dichlorophenyl)-11-(4-methoxyphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione is sourced from PubChem (CID 43850156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).