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-naphthalen-1-ylacetamide

C33H24ClN3O5S2 — CID 43848102

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-naphthalen-1-ylacetamide

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-naphthalen-1-ylacetamide (PubChem CID 43848102) has the molecular formula C33H24ClN3O5S2 and a molecular weight of 642.16 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-naphthalen-1-ylacetamide.

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-naphthalen-1-ylacetamide
• PubChem CID: 43848102
• Molecular Formula: C33H24ClN3O5S2
• Molecular Weight: 642.16 g/mol
• Exact Mass: 641.08
• 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-naphthalen-1-ylacetamide
• SMILES: COc1ccc(N2C(=O)C3Sc4c(sc(=O)n4CC(=O)Nc4cccc5ccccc45)C(c4ccc(Cl)cc4)C3C2=O)cc1
• InChI: InChI=1S/C33H24ClN3O5S2/c1-42-22-15-13-21(14-16-22)37-30(39)27-26(19-9-11-20(34)12-10-19)29-32(43-28(27)31(37)40)36(33(41)44-29)17-25(38)35-24-8-4-6-18-5-2-3-7-23(18)24/h2-16,26-28H,17H2,1H3,(H,35,38)
• InChIKey: STYMUTOFPGSYSU-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 97.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.16
LogP ≤ 5	6.16
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-naphthalen-1-ylacetamide?

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-naphthalen-1-ylacetamide (CID 43848102) 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-naphthalen-1-ylacetamide.

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-naphthalen-1-ylacetamide?

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-naphthalen-1-ylacetamide is COc1ccc(N2C(=O)C3Sc4c(sc(=O)n4CC(=O)Nc4cccc5ccccc45)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-naphthalen-1-ylacetamide?

The InChIKey is STYMUTOFPGSYSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H24ClN3O5S2/c1-42-22-15-13-21(14-16-22)37-30(39)27-26(19-9-11-20(34)12-10-19)29-32(43-28(27)31(37)40)36(33(41)44-29)17-25(38)35-24-8-4-6-18-5-2-3-7-23(18)24/h2-16,26-28H,17H2,1H3,(H,35,38).

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-naphthalen-1-ylacetamide?

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-naphthalen-1-ylacetamide has a molecular weight of 642.16 g/mol, XLogP of 6.16, 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-naphthalen-1-ylacetamide is sourced from PubChem (CID 43848102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).