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

C29H23BrN2O4S2 — CID 43849828

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

8-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]-11-(4-methylphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (PubChem CID 43849828) has the molecular formula C29H23BrN2O4S2 and a molecular weight of 607.55 g/mol. Its IUPAC name is 8-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]-11-(4-methylphenyl)-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-[(4-methylphenyl)methoxy]phenyl]-11-(4-methylphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
• PubChem CID: 43849828
• Molecular Formula: C29H23BrN2O4S2
• Molecular Weight: 607.55 g/mol
• Exact Mass: 606.03
• IUPAC Name: 8-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]-11-(4-methylphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
• SMILES: Cc1ccc(COc2ccc(Br)cc2C2c3sc(=O)[nH]c3SC3C(=O)N(c4ccc(C)cc4)C(=O)C32)cc1
• InChI: InChI=1S/C29H23BrN2O4S2/c1-15-3-7-17(8-4-15)14-36-21-12-9-18(30)13-20(21)22-23-25(37-26-24(22)38-29(35)31-26)28(34)32(27(23)33)19-10-5-16(2)6-11-19/h3-13,22-23,25H,14H2,1-2H3,(H,31,35)
• InChIKey: UNEVJIWXNXDZOX-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 79.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.55
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[(4-methylphenyl)methoxy]phenyl]-11-(4-methylphenyl)-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-[(4-methylphenyl)methoxy]phenyl]-11-(4-methylphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (CID 43849828) is 8-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]-11-(4-methylphenyl)-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-[(4-methylphenyl)methoxy]phenyl]-11-(4-methylphenyl)-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-[(4-methylphenyl)methoxy]phenyl]-11-(4-methylphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione is Cc1ccc(COc2ccc(Br)cc2C2c3sc(=O)[nH]c3SC3C(=O)N(c4ccc(C)cc4)C(=O)C32)cc1.

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

The InChIKey is UNEVJIWXNXDZOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23BrN2O4S2/c1-15-3-7-17(8-4-15)14-36-21-12-9-18(30)13-20(21)22-23-25(37-26-24(22)38-29(35)31-26)28(34)32(27(23)33)19-10-5-16(2)6-11-19/h3-13,22-23,25H,14H2,1-2H3,(H,31,35).

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

8-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]-11-(4-methylphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione has a molecular weight of 607.55 g/mol, XLogP of 6.19, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]-11-(4-methylphenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione is sourced from PubChem (CID 43849828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).