ethyl 2-[2-methoxy-4-[(8S)-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]acetate

C26H21F3N2O7S2 — CID 78579958

About ethyl 2-[2-methoxy-4-[(8S)-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]acetate

ethyl 2-[2-methoxy-4-[(8S)-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]acetate (PubChem CID 78579958) has the molecular formula C26H21F3N2O7S2 and a molecular weight of 594.59 g/mol. Its IUPAC name is ethyl 2-[2-methoxy-4-[(8S)-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]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-methoxy-4-[(8S)-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]acetate
• PubChem CID: 78579958
• Molecular Formula: C26H21F3N2O7S2
• Molecular Weight: 594.59 g/mol
• Exact Mass: 594.07
• IUPAC Name: ethyl 2-[2-methoxy-4-[(8S)-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]acetate
• SMILES: CCOC(=O)COc1ccc([C@H]2c3sc(=O)[nH]c3SC3C(=O)N(c4ccccc4C(F)(F)F)C(=O)C32)cc1OC
• InChI: InChI=1S/C26H21F3N2O7S2/c1-3-37-17(32)11-38-15-9-8-12(10-16(15)36-2)18-19-21(39-22-20(18)40-25(35)30-22)24(34)31(23(19)33)14-7-5-4-6-13(14)26(27,28)29/h4-10,18-19,21H,3,11H2,1-2H3,(H,30,35)/t18-,19?,21?/m1/s1
• InChIKey: ITEPJDWKFWLVIR-LWEYNCJUSA-N
• XLogP: 4.20
• TPSA: 115.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.59
LogP ≤ 5	4.20
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 ethyl 2-[2-methoxy-4-[(8S)-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]acetate?

The IUPAC name of ethyl 2-[2-methoxy-4-[(8S)-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]acetate (CID 78579958) is ethyl 2-[2-methoxy-4-[(8S)-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]acetate.

What is the SMILES notation for ethyl 2-[2-methoxy-4-[(8S)-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]acetate?

The canonical SMILES for ethyl 2-[2-methoxy-4-[(8S)-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]acetate is CCOC(=O)COc1ccc([C@H]2c3sc(=O)[nH]c3SC3C(=O)N(c4ccccc4C(F)(F)F)C(=O)C32)cc1OC.

What is the InChIKey of ethyl 2-[2-methoxy-4-[(8S)-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]acetate?

The InChIKey is ITEPJDWKFWLVIR-LWEYNCJUSA-N. The full InChI is InChI=1S/C26H21F3N2O7S2/c1-3-37-17(32)11-38-15-9-8-12(10-16(15)36-2)18-19-21(39-22-20(18)40-25(35)30-22)24(34)31(23(19)33)14-7-5-4-6-13(14)26(27,28)29/h4-10,18-19,21H,3,11H2,1-2H3,(H,30,35)/t18-,19?,21?/m1/s1.

What are the key properties of ethyl 2-[2-methoxy-4-[(8S)-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]acetate?

ethyl 2-[2-methoxy-4-[(8S)-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]acetate has a molecular weight of 594.59 g/mol, XLogP of 4.20, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-methoxy-4-[(8S)-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]acetate is sourced from PubChem (CID 78579958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).