N-(3,4-dichlorophenyl)-2-[8-(3,4-dimethoxyphenyl)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide

C31H22Cl2F3N3O6S2 — CID 43847858

About N-(3,4-dichlorophenyl)-2-[8-(3,4-dimethoxyphenyl)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide

N-(3,4-dichlorophenyl)-2-[8-(3,4-dimethoxyphenyl)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide (PubChem CID 43847858) has the molecular formula C31H22Cl2F3N3O6S2 and a molecular weight of 724.57 g/mol. Its IUPAC name is N-(3,4-dichlorophenyl)-2-[8-(3,4-dimethoxyphenyl)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide.

Molecular Properties

• Compound Name: N-(3,4-dichlorophenyl)-2-[8-(3,4-dimethoxyphenyl)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
• PubChem CID: 43847858
• Molecular Formula: C31H22Cl2F3N3O6S2
• Molecular Weight: 724.57 g/mol
• Exact Mass: 723.03
• IUPAC Name: N-(3,4-dichlorophenyl)-2-[8-(3,4-dimethoxyphenyl)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide
• SMILES: COc1ccc(C2c3sc(=O)n(CC(=O)Nc4ccc(Cl)c(Cl)c4)c3SC3C(=O)N(c4cccc(C(F)(F)F)c4)C(=O)C32)cc1OC
• InChI: InChI=1S/C31H22Cl2F3N3O6S2/c1-44-20-9-6-14(10-21(20)45-2)23-24-25(28(42)39(27(24)41)17-5-3-4-15(11-17)31(34,35)36)46-29-26(23)47-30(43)38(29)13-22(40)37-16-7-8-18(32)19(33)12-16/h3-12,23-25H,13H2,1-2H3,(H,37,40)
• InChIKey: AHOFYNXDZIMCHF-UHFFFAOYSA-N
• XLogP: 6.69
• TPSA: 106.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.57
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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 N-(3,4-dichlorophenyl)-2-[8-(3,4-dimethoxyphenyl)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide?

The IUPAC name of N-(3,4-dichlorophenyl)-2-[8-(3,4-dimethoxyphenyl)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide (CID 43847858) is N-(3,4-dichlorophenyl)-2-[8-(3,4-dimethoxyphenyl)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide.

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

The canonical SMILES for N-(3,4-dichlorophenyl)-2-[8-(3,4-dimethoxyphenyl)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide is COc1ccc(C2c3sc(=O)n(CC(=O)Nc4ccc(Cl)c(Cl)c4)c3SC3C(=O)N(c4cccc(C(F)(F)F)c4)C(=O)C32)cc1OC.

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

The InChIKey is AHOFYNXDZIMCHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22Cl2F3N3O6S2/c1-44-20-9-6-14(10-21(20)45-2)23-24-25(28(42)39(27(24)41)17-5-3-4-15(11-17)31(34,35)36)46-29-26(23)47-30(43)38(29)13-22(40)37-16-7-8-18(32)19(33)12-16/h3-12,23-25H,13H2,1-2H3,(H,37,40).

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

N-(3,4-dichlorophenyl)-2-[8-(3,4-dimethoxyphenyl)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide has a molecular weight of 724.57 g/mol, XLogP of 6.69, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,4-dichlorophenyl)-2-[8-(3,4-dimethoxyphenyl)-5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetamide is sourced from PubChem (CID 43847858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).