ethyl 4-[8-(3-ethoxy-4-hydroxyphenyl)-5,10,12-trioxo-4-(2-oxo-2-piperidin-1-ylethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate

C32H33N3O8S2 — CID 21227572

About ethyl 4-[8-(3-ethoxy-4-hydroxyphenyl)-5,10,12-trioxo-4-(2-oxo-2-piperidin-1-ylethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate

ethyl 4-[8-(3-ethoxy-4-hydroxyphenyl)-5,10,12-trioxo-4-(2-oxo-2-piperidin-1-ylethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate (PubChem CID 21227572) has the molecular formula C32H33N3O8S2 and a molecular weight of 651.76 g/mol. Its IUPAC name is ethyl 4-[8-(3-ethoxy-4-hydroxyphenyl)-5,10,12-trioxo-4-(2-oxo-2-piperidin-1-ylethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[8-(3-ethoxy-4-hydroxyphenyl)-5,10,12-trioxo-4-(2-oxo-2-piperidin-1-ylethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate
• PubChem CID: 21227572
• Molecular Formula: C32H33N3O8S2
• Molecular Weight: 651.76 g/mol
• Exact Mass: 651.17
• IUPAC Name: ethyl 4-[8-(3-ethoxy-4-hydroxyphenyl)-5,10,12-trioxo-4-(2-oxo-2-piperidin-1-ylethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate
• SMILES: CCOC(=O)c1ccc(N2C(=O)C3Sc4c(sc(=O)n4CC(=O)N4CCCCC4)C(c4ccc(O)c(OCC)c4)C3C2=O)cc1
• InChI: InChI=1S/C32H33N3O8S2/c1-3-42-22-16-19(10-13-21(22)36)24-25-26(29(39)35(28(25)38)20-11-8-18(9-12-20)31(40)43-4-2)44-30-27(24)45-32(41)34(30)17-23(37)33-14-6-5-7-15-33/h8-13,16,24-26,36H,3-7,14-15,17H2,1-2H3
• InChIKey: UVCLCCRXABDXLU-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 135.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.76
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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 4-[8-(3-ethoxy-4-hydroxyphenyl)-5,10,12-trioxo-4-(2-oxo-2-piperidin-1-ylethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate?

The IUPAC name of ethyl 4-[8-(3-ethoxy-4-hydroxyphenyl)-5,10,12-trioxo-4-(2-oxo-2-piperidin-1-ylethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate (CID 21227572) is ethyl 4-[8-(3-ethoxy-4-hydroxyphenyl)-5,10,12-trioxo-4-(2-oxo-2-piperidin-1-ylethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate.

What is the SMILES notation for ethyl 4-[8-(3-ethoxy-4-hydroxyphenyl)-5,10,12-trioxo-4-(2-oxo-2-piperidin-1-ylethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate?

The canonical SMILES for ethyl 4-[8-(3-ethoxy-4-hydroxyphenyl)-5,10,12-trioxo-4-(2-oxo-2-piperidin-1-ylethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate is CCOC(=O)c1ccc(N2C(=O)C3Sc4c(sc(=O)n4CC(=O)N4CCCCC4)C(c4ccc(O)c(OCC)c4)C3C2=O)cc1.

What is the InChIKey of ethyl 4-[8-(3-ethoxy-4-hydroxyphenyl)-5,10,12-trioxo-4-(2-oxo-2-piperidin-1-ylethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate?

The InChIKey is UVCLCCRXABDXLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N3O8S2/c1-3-42-22-16-19(10-13-21(22)36)24-25-26(29(39)35(28(25)38)20-11-8-18(9-12-20)31(40)43-4-2)44-30-27(24)45-32(41)34(30)17-23(37)33-14-6-5-7-15-33/h8-13,16,24-26,36H,3-7,14-15,17H2,1-2H3.

What are the key properties of ethyl 4-[8-(3-ethoxy-4-hydroxyphenyl)-5,10,12-trioxo-4-(2-oxo-2-piperidin-1-ylethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate?

ethyl 4-[8-(3-ethoxy-4-hydroxyphenyl)-5,10,12-trioxo-4-(2-oxo-2-piperidin-1-ylethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate has a molecular weight of 651.76 g/mol, XLogP of 4.00, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[8-(3-ethoxy-4-hydroxyphenyl)-5,10,12-trioxo-4-(2-oxo-2-piperidin-1-ylethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate is sourced from PubChem (CID 21227572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).