ethyl 2-[2-[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]acetate

C25H22N2O6S2 — CID 43851854

About ethyl 2-[2-[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]acetate

ethyl 2-[2-[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]acetate (PubChem CID 43851854) has the molecular formula C25H22N2O6S2 and a molecular weight of 510.59 g/mol. Its IUPAC name is ethyl 2-[2-[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]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-[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]acetate
• PubChem CID: 43851854
• Molecular Formula: C25H22N2O6S2
• Molecular Weight: 510.59 g/mol
• Exact Mass: 510.09
• IUPAC Name: ethyl 2-[2-[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]acetate
• SMILES: CCOC(=O)COc1ccccc1C1c2sc(=O)[nH]c2SC2C(=O)N(c3ccc(C)cc3)C(=O)C21
• InChI: InChI=1S/C25H22N2O6S2/c1-3-32-17(28)12-33-16-7-5-4-6-15(16)18-19-21(34-22-20(18)35-25(31)26-22)24(30)27(23(19)29)14-10-8-13(2)9-11-14/h4-11,18-19,21H,3,12H2,1-2H3,(H,26,31)
• InChIKey: BBCFKDPAHBNBPW-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 105.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.59
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	1
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 ethyl 2-[2-[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]acetate?

The IUPAC name of ethyl 2-[2-[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]acetate (CID 43851854) is ethyl 2-[2-[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]acetate.

What is the SMILES notation for ethyl 2-[2-[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]acetate?

The canonical SMILES for ethyl 2-[2-[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]acetate is CCOC(=O)COc1ccccc1C1c2sc(=O)[nH]c2SC2C(=O)N(c3ccc(C)cc3)C(=O)C21.

What is the InChIKey of ethyl 2-[2-[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]acetate?

The InChIKey is BBCFKDPAHBNBPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O6S2/c1-3-32-17(28)12-33-16-7-5-4-6-15(16)18-19-21(34-22-20(18)35-25(31)26-22)24(30)27(23(19)29)14-10-8-13(2)9-11-14/h4-11,18-19,21H,3,12H2,1-2H3,(H,26,31).

What are the key properties of ethyl 2-[2-[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]acetate?

ethyl 2-[2-[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]acetate has a molecular weight of 510.59 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[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]acetate is sourced from PubChem (CID 43851854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).