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

C29H23BrN2O5S2 — CID 43850199

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

8-[5-bromo-2-[(2-methylphenyl)methoxy]phenyl]-11-(4-methoxyphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (PubChem CID 43850199) has the molecular formula C29H23BrN2O5S2 and a molecular weight of 623.55 g/mol. Its IUPAC name is 8-[5-bromo-2-[(2-methylphenyl)methoxy]phenyl]-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 Name: 8-[5-bromo-2-[(2-methylphenyl)methoxy]phenyl]-11-(4-methoxyphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
• PubChem CID: 43850199
• Molecular Formula: C29H23BrN2O5S2
• Molecular Weight: 623.55 g/mol
• Exact Mass: 622.02
• IUPAC Name: 8-[5-bromo-2-[(2-methylphenyl)methoxy]phenyl]-11-(4-methoxyphenyl)-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(c4cc(Br)ccc4OCc4ccccc4C)C3C2=O)cc1
• InChI: InChI=1S/C29H23BrN2O5S2/c1-15-5-3-4-6-16(15)14-37-21-12-7-17(30)13-20(21)22-23-25(38-26-24(22)39-29(35)31-26)28(34)32(27(23)33)18-8-10-19(36-2)11-9-18/h3-13,22-23,25H,14H2,1-2H3,(H,31,35)
• InChIKey: NWMJPLDJJDVYMU-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 88.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.55
LogP ≤ 5	5.89
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 8-[5-bromo-2-[(2-methylphenyl)methoxy]phenyl]-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-[5-bromo-2-[(2-methylphenyl)methoxy]phenyl]-11-(4-methoxyphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (CID 43850199) is 8-[5-bromo-2-[(2-methylphenyl)methoxy]phenyl]-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-[5-bromo-2-[(2-methylphenyl)methoxy]phenyl]-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-[5-bromo-2-[(2-methylphenyl)methoxy]phenyl]-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(c4cc(Br)ccc4OCc4ccccc4C)C3C2=O)cc1.

What is the InChIKey of 8-[5-bromo-2-[(2-methylphenyl)methoxy]phenyl]-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 NWMJPLDJJDVYMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23BrN2O5S2/c1-15-5-3-4-6-16(15)14-37-21-12-7-17(30)13-20(21)22-23-25(38-26-24(22)39-29(35)31-26)28(34)32(27(23)33)18-8-10-19(36-2)11-9-18/h3-13,22-23,25H,14H2,1-2H3,(H,31,35).

What are the key properties of 8-[5-bromo-2-[(2-methylphenyl)methoxy]phenyl]-11-(4-methoxyphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?

8-[5-bromo-2-[(2-methylphenyl)methoxy]phenyl]-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 623.55 g/mol, XLogP of 5.89, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[5-bromo-2-[(2-methylphenyl)methoxy]phenyl]-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 43850199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).