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

C27H25N3O7S3 — CID 16558397

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

ethyl 4-[4-(2-morpholin-4-yl-2-oxoethyl)-5,10,12-trioxo-8-thiophen-2-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate (PubChem CID 16558397) has the molecular formula C27H25N3O7S3 and a molecular weight of 599.71 g/mol. Its IUPAC name is ethyl 4-[4-(2-morpholin-4-yl-2-oxoethyl)-5,10,12-trioxo-8-thiophen-2-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[4-(2-morpholin-4-yl-2-oxoethyl)-5,10,12-trioxo-8-thiophen-2-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate
• PubChem CID: 16558397
• Molecular Formula: C27H25N3O7S3
• Molecular Weight: 599.71 g/mol
• Exact Mass: 599.09
• IUPAC Name: ethyl 4-[4-(2-morpholin-4-yl-2-oxoethyl)-5,10,12-trioxo-8-thiophen-2-yl-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)N4CCOCC4)C(c4cccs4)C3C2=O)cc1
• InChI: InChI=1S/C27H25N3O7S3/c1-2-37-26(34)15-5-7-16(8-6-15)30-23(32)20-19(17-4-3-13-38-17)22-25(39-21(20)24(30)33)29(27(35)40-22)14-18(31)28-9-11-36-12-10-28/h3-8,13,19-21H,2,9-12,14H2,1H3
• InChIKey: BXUYXAZJLHRUBL-UHFFFAOYSA-N
• XLogP: 2.80
• TPSA: 115.22 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.71
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	0
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-[4-(2-morpholin-4-yl-2-oxoethyl)-5,10,12-trioxo-8-thiophen-2-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate?

The IUPAC name of ethyl 4-[4-(2-morpholin-4-yl-2-oxoethyl)-5,10,12-trioxo-8-thiophen-2-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate (CID 16558397) is ethyl 4-[4-(2-morpholin-4-yl-2-oxoethyl)-5,10,12-trioxo-8-thiophen-2-yl-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-[4-(2-morpholin-4-yl-2-oxoethyl)-5,10,12-trioxo-8-thiophen-2-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate?

The canonical SMILES for ethyl 4-[4-(2-morpholin-4-yl-2-oxoethyl)-5,10,12-trioxo-8-thiophen-2-yl-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)N4CCOCC4)C(c4cccs4)C3C2=O)cc1.

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

The InChIKey is BXUYXAZJLHRUBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O7S3/c1-2-37-26(34)15-5-7-16(8-6-15)30-23(32)20-19(17-4-3-13-38-17)22-25(39-21(20)24(30)33)29(27(35)40-22)14-18(31)28-9-11-36-12-10-28/h3-8,13,19-21H,2,9-12,14H2,1H3.

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

ethyl 4-[4-(2-morpholin-4-yl-2-oxoethyl)-5,10,12-trioxo-8-thiophen-2-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate has a molecular weight of 599.71 g/mol, XLogP of 2.80, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[4-(2-morpholin-4-yl-2-oxoethyl)-5,10,12-trioxo-8-thiophen-2-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-11-yl]benzoate is sourced from PubChem (CID 16558397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).