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

C34H24F3N3O6S2 — CID 43852828

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

2-[2-methoxy-4-[5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-naphthalen-2-ylacetamide (PubChem CID 43852828) has the molecular formula C34H24F3N3O6S2 and a molecular weight of 691.71 g/mol. Its IUPAC name is 2-[2-methoxy-4-[5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-naphthalen-2-ylacetamide.

Molecular Properties

• Compound Name: 2-[2-methoxy-4-[5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-naphthalen-2-ylacetamide
• PubChem CID: 43852828
• Molecular Formula: C34H24F3N3O6S2
• Molecular Weight: 691.71 g/mol
• Exact Mass: 691.11
• IUPAC Name: 2-[2-methoxy-4-[5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-naphthalen-2-ylacetamide
• SMILES: COc1cc(C2c3sc(=O)[nH]c3SC3C(=O)N(c4ccccc4C(F)(F)F)C(=O)C32)ccc1OCC(=O)Nc1ccc2ccccc2c1
• InChI: InChI=1S/C34H24F3N3O6S2/c1-45-24-15-19(11-13-23(24)46-16-25(41)38-20-12-10-17-6-2-3-7-18(17)14-20)26-27-29(47-30-28(26)48-33(44)39-30)32(43)40(31(27)42)22-9-5-4-8-21(22)34(35,36)37/h2-15,26-27,29H,16H2,1H3,(H,38,41)(H,39,44)
• InChIKey: IXPMBXLBYSMTMN-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 117.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.71
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	2
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-[2-methoxy-4-[5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-naphthalen-2-ylacetamide?

The IUPAC name of 2-[2-methoxy-4-[5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-naphthalen-2-ylacetamide (CID 43852828) is 2-[2-methoxy-4-[5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-naphthalen-2-ylacetamide.

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

The canonical SMILES for 2-[2-methoxy-4-[5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-naphthalen-2-ylacetamide is COc1cc(C2c3sc(=O)[nH]c3SC3C(=O)N(c4ccccc4C(F)(F)F)C(=O)C32)ccc1OCC(=O)Nc1ccc2ccccc2c1.

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

The InChIKey is IXPMBXLBYSMTMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H24F3N3O6S2/c1-45-24-15-19(11-13-23(24)46-16-25(41)38-20-12-10-17-6-2-3-7-18(17)14-20)26-27-29(47-30-28(26)48-33(44)39-30)32(43)40(31(27)42)22-9-5-4-8-21(22)34(35,36)37/h2-15,26-27,29H,16H2,1H3,(H,38,41)(H,39,44).

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

2-[2-methoxy-4-[5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-naphthalen-2-ylacetamide has a molecular weight of 691.71 g/mol, XLogP of 6.43, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-methoxy-4-[5,10,12-trioxo-11-[2-(trifluoromethyl)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-naphthalen-2-ylacetamide is sourced from PubChem (CID 43852828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).