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

C21H16N2O3S2 — CID 3823459

IUPAC11-(4-methylphenyl)-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
SMILESCc1ccc(N2C(=O)C3Sc4[nH]c(=O)sc4C(c4ccccc4)C3C2=O)cc1
InChIInChI=1S/C21H16N2O3S2/c1-11-7-9-13(10-8-11)23-19(24)15-14(12-5-3-2-4-6-12)16-18(22-21(26)28-16)27-17(15)20(23)25/h2-10,14-15,17H,1H3,(H,22,26)
InChIKeyATNNANFIEIMDFG-UHFFFAOYSA-N
MW408.50 g/mol
LogP3.54
Rot. Bonds2

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

11-(4-methylphenyl)-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (PubChem CID 3823459) has the molecular formula C21H16N2O3S2 and a molecular weight of 408.50 g/mol. Its IUPAC name is 11-(4-methylphenyl)-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione.

Molecular Properties

Compound Name11-(4-methylphenyl)-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
PubChem CID3823459
Molecular FormulaC21H16N2O3S2
Molecular Weight408.50 g/mol
Exact Mass408.06
IUPAC Name11-(4-methylphenyl)-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
SMILESCc1ccc(N2C(=O)C3Sc4[nH]c(=O)sc4C(c4ccccc4)C3C2=O)cc1
InChIInChI=1S/C21H16N2O3S2/c1-11-7-9-13(10-8-11)23-19(24)15-14(12-5-3-2-4-6-12)16-18(22-21(26)28-16)27-17(15)20(23)25/h2-10,14-15,17H,1H3,(H,22,26)
InChIKeyATNNANFIEIMDFG-UHFFFAOYSA-N
XLogP3.54
TPSA70.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 11-(4-methylphenyl)-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 11-(4-methylphenyl)-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (CID 3823459) is 11-(4-methylphenyl)-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 11-(4-methylphenyl)-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 11-(4-methylphenyl)-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione is Cc1ccc(N2C(=O)C3Sc4[nH]c(=O)sc4C(c4ccccc4)C3C2=O)cc1.
What is the InChIKey of 11-(4-methylphenyl)-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?
The InChIKey is ATNNANFIEIMDFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O3S2/c1-11-7-9-13(10-8-11)23-19(24)15-14(12-5-3-2-4-6-12)16-18(22-21(26)28-16)27-17(15)20(23)25/h2-10,14-15,17H,1H3,(H,22,26).
What are the key properties of 11-(4-methylphenyl)-8-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?
11-(4-methylphenyl)-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 408.50 g/mol, XLogP of 3.54, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(4-methylphenyl)-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 3823459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).