2-[8-(4-chlorophenyl)-11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-fluorophenyl)acetamide

C29H21ClFN3O5S2 — CID 43847922

About 2-[8-(4-chlorophenyl)-11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-fluorophenyl)acetamide

2-[8-(4-chlorophenyl)-11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-fluorophenyl)acetamide (PubChem CID 43847922) has the molecular formula C29H21ClFN3O5S2 and a molecular weight of 610.09 g/mol. Its IUPAC name is 2-[8-(4-chlorophenyl)-11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[8-(4-chlorophenyl)-11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-fluorophenyl)acetamide
• PubChem CID: 43847922
• Molecular Formula: C29H21ClFN3O5S2
• Molecular Weight: 610.09 g/mol
• Exact Mass: 609.06
• IUPAC Name: 2-[8-(4-chlorophenyl)-11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-fluorophenyl)acetamide
• SMILES: COc1ccc(N2C(=O)C3Sc4c(sc(=O)n4CC(=O)Nc4ccc(F)cc4)C(c4ccc(Cl)cc4)C3C2=O)cc1
• InChI: InChI=1S/C29H21ClFN3O5S2/c1-39-20-12-10-19(11-13-20)34-26(36)23-22(15-2-4-16(30)5-3-15)25-28(40-24(23)27(34)37)33(29(38)41-25)14-21(35)32-18-8-6-17(31)7-9-18/h2-13,22-24H,14H2,1H3,(H,32,35)
• InChIKey: AHAZBYDGOQJQFH-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 97.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.09
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 2-[8-(4-chlorophenyl)-11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-fluorophenyl)acetamide?

The IUPAC name of 2-[8-(4-chlorophenyl)-11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-fluorophenyl)acetamide (CID 43847922) is 2-[8-(4-chlorophenyl)-11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-fluorophenyl)acetamide.

What is the SMILES notation for 2-[8-(4-chlorophenyl)-11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-fluorophenyl)acetamide?

The canonical SMILES for 2-[8-(4-chlorophenyl)-11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-fluorophenyl)acetamide is COc1ccc(N2C(=O)C3Sc4c(sc(=O)n4CC(=O)Nc4ccc(F)cc4)C(c4ccc(Cl)cc4)C3C2=O)cc1.

What is the InChIKey of 2-[8-(4-chlorophenyl)-11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-fluorophenyl)acetamide?

The InChIKey is AHAZBYDGOQJQFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21ClFN3O5S2/c1-39-20-12-10-19(11-13-20)34-26(36)23-22(15-2-4-16(30)5-3-15)25-28(40-24(23)27(34)37)33(29(38)41-25)14-21(35)32-18-8-6-17(31)7-9-18/h2-13,22-24H,14H2,1H3,(H,32,35).

What are the key properties of 2-[8-(4-chlorophenyl)-11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-fluorophenyl)acetamide?

2-[8-(4-chlorophenyl)-11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-fluorophenyl)acetamide has a molecular weight of 610.09 g/mol, XLogP of 5.15, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[8-(4-chlorophenyl)-11-(4-methoxyphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 43847922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).