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

C31H24F3N3O7S2 — CID 43852443

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

N-(4-methoxyphenyl)-2-[2-methoxy-4-[5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide (PubChem CID 43852443) has the molecular formula C31H24F3N3O7S2 and a molecular weight of 671.68 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-2-[2-methoxy-4-[5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide.

Molecular Properties

• Compound Name: N-(4-methoxyphenyl)-2-[2-methoxy-4-[5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide
• PubChem CID: 43852443
• Molecular Formula: C31H24F3N3O7S2
• Molecular Weight: 671.68 g/mol
• Exact Mass: 671.10
• IUPAC Name: N-(4-methoxyphenyl)-2-[2-methoxy-4-[5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide
• SMILES: COc1ccc(NC(=O)COc2ccc(C3c4sc(=O)[nH]c4SC4C(=O)N(c5cccc(C(F)(F)F)c5)C(=O)C43)cc2OC)cc1
• InChI: InChI=1S/C31H24F3N3O7S2/c1-42-19-9-7-17(8-10-19)35-22(38)14-44-20-11-6-15(12-21(20)43-2)23-24-26(45-27-25(23)46-30(41)36-27)29(40)37(28(24)39)18-5-3-4-16(13-18)31(32,33)34/h3-13,23-24,26H,14H2,1-2H3,(H,35,38)(H,36,41)
• InChIKey: NVRHQLKPPUJZQQ-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 127.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.68
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	2
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-(4-methoxyphenyl)-2-[2-methoxy-4-[5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide?

The IUPAC name of N-(4-methoxyphenyl)-2-[2-methoxy-4-[5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide (CID 43852443) is N-(4-methoxyphenyl)-2-[2-methoxy-4-[5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide.

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

The canonical SMILES for N-(4-methoxyphenyl)-2-[2-methoxy-4-[5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide is COc1ccc(NC(=O)COc2ccc(C3c4sc(=O)[nH]c4SC4C(=O)N(c5cccc(C(F)(F)F)c5)C(=O)C43)cc2OC)cc1.

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

The InChIKey is NVRHQLKPPUJZQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24F3N3O7S2/c1-42-19-9-7-17(8-10-19)35-22(38)14-44-20-11-6-15(12-21(20)43-2)23-24-26(45-27-25(23)46-30(41)36-27)29(40)37(28(24)39)18-5-3-4-16(13-18)31(32,33)34/h3-13,23-24,26H,14H2,1-2H3,(H,35,38)(H,36,41).

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

N-(4-methoxyphenyl)-2-[2-methoxy-4-[5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide has a molecular weight of 671.68 g/mol, XLogP of 5.29, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-methoxyphenyl)-2-[2-methoxy-4-[5,10,12-trioxo-11-[3-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]acetamide is sourced from PubChem (CID 43852443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).