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

C23H20N2O6S3 — CID 43848089

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

ethyl 2-[11-(4-methoxyphenyl)-5,10,12-trioxo-8-thiophen-2-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetate (PubChem CID 43848089) has the molecular formula C23H20N2O6S3 and a molecular weight of 516.62 g/mol. Its IUPAC name is ethyl 2-[11-(4-methoxyphenyl)-5,10,12-trioxo-8-thiophen-2-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[11-(4-methoxyphenyl)-5,10,12-trioxo-8-thiophen-2-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetate
• PubChem CID: 43848089
• Molecular Formula: C23H20N2O6S3
• Molecular Weight: 516.62 g/mol
• Exact Mass: 516.05
• IUPAC Name: ethyl 2-[11-(4-methoxyphenyl)-5,10,12-trioxo-8-thiophen-2-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetate
• SMILES: CCOC(=O)Cn1c2c(sc1=O)C(c1cccs1)C1C(=O)N(c3ccc(OC)cc3)C(=O)C1S2
• InChI: InChI=1S/C23H20N2O6S3/c1-3-31-15(26)11-24-22-19(34-23(24)29)16(14-5-4-10-32-14)17-18(33-22)21(28)25(20(17)27)12-6-8-13(30-2)9-7-12/h4-10,16-18H,3,11H2,1-2H3
• InChIKey: MXOWHUZWIUSQQR-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 94.91 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.62
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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-[11-(4-methoxyphenyl)-5,10,12-trioxo-8-thiophen-2-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetate?

The IUPAC name of ethyl 2-[11-(4-methoxyphenyl)-5,10,12-trioxo-8-thiophen-2-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetate (CID 43848089) is ethyl 2-[11-(4-methoxyphenyl)-5,10,12-trioxo-8-thiophen-2-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetate.

What is the SMILES notation for ethyl 2-[11-(4-methoxyphenyl)-5,10,12-trioxo-8-thiophen-2-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetate?

The canonical SMILES for ethyl 2-[11-(4-methoxyphenyl)-5,10,12-trioxo-8-thiophen-2-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetate is CCOC(=O)Cn1c2c(sc1=O)C(c1cccs1)C1C(=O)N(c3ccc(OC)cc3)C(=O)C1S2.

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

The InChIKey is MXOWHUZWIUSQQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O6S3/c1-3-31-15(26)11-24-22-19(34-23(24)29)16(14-5-4-10-32-14)17-18(33-22)21(28)25(20(17)27)12-6-8-13(30-2)9-7-12/h4-10,16-18H,3,11H2,1-2H3.

What are the key properties of ethyl 2-[11-(4-methoxyphenyl)-5,10,12-trioxo-8-thiophen-2-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetate?

ethyl 2-[11-(4-methoxyphenyl)-5,10,12-trioxo-8-thiophen-2-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetate has a molecular weight of 516.62 g/mol, XLogP of 3.34, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[11-(4-methoxyphenyl)-5,10,12-trioxo-8-thiophen-2-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]acetate is sourced from PubChem (CID 43848089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).