8-[5-chloro-2-[(2-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

C29H23ClN2O4S2 — CID 43849841

About 8-[5-chloro-2-[(2-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-chloro-2-[(2-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 43849841) has the molecular formula C29H23ClN2O4S2 and a molecular weight of 563.10 g/mol. Its IUPAC name is 8-[5-chloro-2-[(2-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-chloro-2-[(2-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: 43849841
• Molecular Formula: C29H23ClN2O4S2
• Molecular Weight: 563.10 g/mol
• Exact Mass: 562.08
• IUPAC Name: 8-[5-chloro-2-[(2-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(N2C(=O)C3Sc4[nH]c(=O)sc4C(c4cc(Cl)ccc4OCc4ccccc4C)C3C2=O)cc1
• InChI: InChI=1S/C29H23ClN2O4S2/c1-15-7-10-19(11-8-15)32-27(33)23-22(24-26(31-29(35)38-24)37-25(23)28(32)34)20-13-18(30)9-12-21(20)36-14-17-6-4-3-5-16(17)2/h3-13,22-23,25H,14H2,1-2H3,(H,31,35)
• InChIKey: KJSNDLMBVMGXAY-UHFFFAOYSA-N
• XLogP: 6.08
• 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	563.10
LogP ≤ 5	6.08
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-chloro-2-[(2-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-chloro-2-[(2-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 43849841) is 8-[5-chloro-2-[(2-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-chloro-2-[(2-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-chloro-2-[(2-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(N2C(=O)C3Sc4[nH]c(=O)sc4C(c4cc(Cl)ccc4OCc4ccccc4C)C3C2=O)cc1.

What is the InChIKey of 8-[5-chloro-2-[(2-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 KJSNDLMBVMGXAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23ClN2O4S2/c1-15-7-10-19(11-8-15)32-27(33)23-22(24-26(31-29(35)38-24)37-25(23)28(32)34)20-13-18(30)9-12-21(20)36-14-17-6-4-3-5-16(17)2/h3-13,22-23,25H,14H2,1-2H3,(H,31,35).

What are the key properties of 8-[5-chloro-2-[(2-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-chloro-2-[(2-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 563.10 g/mol, XLogP of 6.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[5-chloro-2-[(2-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 43849841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).