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

C27H20N2O5S2 — CID 43850154

About 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

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 (PubChem CID 43850154) has the molecular formula C27H20N2O5S2 and a molecular weight of 516.60 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 43850154
• Molecular Formula: C27H20N2O5S2
• Molecular Weight: 516.60 g/mol
• Exact Mass: 516.08
• IUPAC Name: 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
• SMILES: COc1ccc(N2C(=O)C3Sc4[nH]c(=O)sc4C(c4cccc(Oc5ccccc5)c4)C3C2=O)cc1
• InChI: InChI=1S/C27H20N2O5S2/c1-33-17-12-10-16(11-13-17)29-25(30)21-20(22-24(28-27(32)36-22)35-23(21)26(29)31)15-6-5-9-19(14-15)34-18-7-3-2-4-8-18/h2-14,20-21,23H,1H3,(H,28,32)
• InChIKey: BBDMUJJUUZIWAH-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 88.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.60
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COc1ccc(N2C(=O)C3Sc4[nH]c(=O)sc4C(c4cccc(Oc5ccccc5)c4)C3C2=O)cc1.

What is the InChIKey of 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?

The InChIKey is BBDMUJJUUZIWAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N2O5S2/c1-33-17-12-10-16(11-13-17)29-25(30)21-20(22-24(28-27(32)36-22)35-23(21)26(29)31)15-6-5-9-19(14-15)34-18-7-3-2-4-8-18/h2-14,20-21,23H,1H3,(H,28,32).

What are the key properties of 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?

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 has a molecular weight of 516.60 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 43850154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).