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

C25H22N2O7S2 — CID 43852700

About ethyl 2-[2-methoxy-4-(5,10,12-trioxo-11-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-(5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl)phenoxy]acetate (PubChem CID 43852700) has the molecular formula C25H22N2O7S2 and a molecular weight of 526.59 g/mol. Its IUPAC name is ethyl 2-[2-methoxy-4-(5,10,12-trioxo-11-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-(5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl)phenoxy]acetate
• PubChem CID: 43852700
• Molecular Formula: C25H22N2O7S2
• Molecular Weight: 526.59 g/mol
• Exact Mass: 526.09
• IUPAC Name: ethyl 2-[2-methoxy-4-(5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl)phenoxy]acetate
• SMILES: CCOC(=O)COc1ccc(C2c3sc(=O)[nH]c3SC3C(=O)N(c4ccccc4)C(=O)C32)cc1OC
• InChI: InChI=1S/C25H22N2O7S2/c1-3-33-17(28)12-34-15-10-9-13(11-16(15)32-2)18-19-21(35-22-20(18)36-25(31)26-22)24(30)27(23(19)29)14-7-5-4-6-8-14/h4-11,18-19,21H,3,12H2,1-2H3,(H,26,31)
• InChIKey: LCSPGLZIUTZVKF-UHFFFAOYSA-N
• XLogP: 3.18
• TPSA: 115.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.59
LogP ≤ 5	3.18
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-(5,10,12-trioxo-11-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-(5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl)phenoxy]acetate (CID 43852700) is ethyl 2-[2-methoxy-4-(5,10,12-trioxo-11-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-(5,10,12-trioxo-11-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-(5,10,12-trioxo-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-8-yl)phenoxy]acetate is CCOC(=O)COc1ccc(C2c3sc(=O)[nH]c3SC3C(=O)N(c4ccccc4)C(=O)C32)cc1OC.

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

The InChIKey is LCSPGLZIUTZVKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O7S2/c1-3-33-17(28)12-34-15-10-9-13(11-16(15)32-2)18-19-21(35-22-20(18)36-25(31)26-22)24(30)27(23(19)29)14-7-5-4-6-8-14/h4-11,18-19,21H,3,12H2,1-2H3,(H,26,31).

What are the key properties of ethyl 2-[2-methoxy-4-(5,10,12-trioxo-11-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-(5,10,12-trioxo-11-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 526.59 g/mol, XLogP of 3.18, 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-(5,10,12-trioxo-11-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 43852700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).