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

C32H26F3N3O6S2 — CID 78581568

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

2-[2-ethoxy-4-[(8S)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 78581568) has the molecular formula C32H26F3N3O6S2 and a molecular weight of 669.70 g/mol. Its IUPAC name is 2-[2-ethoxy-4-[(8S)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[2-ethoxy-4-[(8S)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide
• PubChem CID: 78581568
• Molecular Formula: C32H26F3N3O6S2
• Molecular Weight: 669.70 g/mol
• Exact Mass: 669.12
• IUPAC Name: 2-[2-ethoxy-4-[(8S)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide
• SMILES: CCOc1cc([C@H]2c3sc(=O)[nH]c3SC3C(=O)N(c4ccc(C)cc4)C(=O)C32)ccc1OCC(=O)Nc1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C32H26F3N3O6S2/c1-3-43-22-13-17(9-12-21(22)44-15-23(39)36-19-6-4-5-18(14-19)32(33,34)35)24-25-27(45-28-26(24)46-31(42)37-28)30(41)38(29(25)40)20-10-7-16(2)8-11-20/h4-14,24-25,27H,3,15H2,1-2H3,(H,36,39)(H,37,42)/t24-,25?,27?/m1/s1
• InChIKey: XJMZHJUNXNLKCW-VTRCLXOYSA-N
• XLogP: 5.98
• TPSA: 117.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.70
LogP ≤ 5	5.98
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-ethoxy-4-[(8S)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide?

The IUPAC name of 2-[2-ethoxy-4-[(8S)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide (CID 78581568) is 2-[2-ethoxy-4-[(8S)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide.

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

The canonical SMILES for 2-[2-ethoxy-4-[(8S)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide is CCOc1cc([C@H]2c3sc(=O)[nH]c3SC3C(=O)N(c4ccc(C)cc4)C(=O)C32)ccc1OCC(=O)Nc1cccc(C(F)(F)F)c1.

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

The InChIKey is XJMZHJUNXNLKCW-VTRCLXOYSA-N. The full InChI is InChI=1S/C32H26F3N3O6S2/c1-3-43-22-13-17(9-12-21(22)44-15-23(39)36-19-6-4-5-18(14-19)32(33,34)35)24-25-27(45-28-26(24)46-31(42)37-28)30(41)38(29(25)40)20-10-7-16(2)8-11-20/h4-14,24-25,27H,3,15H2,1-2H3,(H,36,39)(H,37,42)/t24-,25?,27?/m1/s1.

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

2-[2-ethoxy-4-[(8S)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 669.70 g/mol, XLogP of 5.98, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-ethoxy-4-[(8S)-11-(4-methylphenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl]phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 78581568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).