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

C21H16N2O4S2 — CID 4269674

IUPAC8-(4-methoxyphenyl)-11-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(c4ccccc4)C(=O)C32)cc1
InChIInChI=1S/C21H16N2O4S2/c1-27-13-9-7-11(8-10-13)14-15-17(28-18-16(14)29-21(26)22-18)20(25)23(19(15)24)12-5-3-2-4-6-12/h2-10,14-15,17H,1H3,(H,22,26)
InChIKeyMSTJOPBPZBIPGP-UHFFFAOYSA-N
MW424.50 g/mol
LogP3.24
Rot. Bonds3

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

8-(4-methoxyphenyl)-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (PubChem CID 4269674) has the molecular formula C21H16N2O4S2 and a molecular weight of 424.50 g/mol. Its IUPAC name is 8-(4-methoxyphenyl)-11-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-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
PubChem CID4269674
Molecular FormulaC21H16N2O4S2
Molecular Weight424.50 g/mol
Exact Mass424.06
IUPAC Name8-(4-methoxyphenyl)-11-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(c4ccccc4)C(=O)C32)cc1
InChIInChI=1S/C21H16N2O4S2/c1-27-13-9-7-11(8-10-13)14-15-17(28-18-16(14)29-21(26)22-18)20(25)23(19(15)24)12-5-3-2-4-6-12/h2-10,14-15,17H,1H3,(H,22,26)
InChIKeyMSTJOPBPZBIPGP-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of 8-(4-methoxyphenyl)-11-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-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (CID 4269674) is 8-(4-methoxyphenyl)-11-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-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-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(c4ccccc4)C(=O)C32)cc1.
What is the InChIKey of 8-(4-methoxyphenyl)-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?
The InChIKey is MSTJOPBPZBIPGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O4S2/c1-27-13-9-7-11(8-10-13)14-15-17(28-18-16(14)29-21(26)22-18)20(25)23(19(15)24)12-5-3-2-4-6-12/h2-10,14-15,17H,1H3,(H,22,26).
What are the key properties of 8-(4-methoxyphenyl)-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?
8-(4-methoxyphenyl)-11-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 8-(4-methoxyphenyl)-11-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 4269674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).