11-(4-chlorophenyl)-8-[2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione

C26H22ClN3O6S2 — CID 43852100

About 11-(4-chlorophenyl)-8-[2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione

11-(4-chlorophenyl)-8-[2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (PubChem CID 43852100) has the molecular formula C26H22ClN3O6S2 and a molecular weight of 572.06 g/mol. Its IUPAC name is 11-(4-chlorophenyl)-8-[2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione.

Molecular Properties

• Compound Name: 11-(4-chlorophenyl)-8-[2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
• PubChem CID: 43852100
• Molecular Formula: C26H22ClN3O6S2
• Molecular Weight: 572.06 g/mol
• Exact Mass: 571.06
• IUPAC Name: 11-(4-chlorophenyl)-8-[2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
• SMILES: O=C(COc1ccccc1C1c2sc(=O)[nH]c2SC2C(=O)N(c3ccc(Cl)cc3)C(=O)C21)N1CCOCC1
• InChI: InChI=1S/C26H22ClN3O6S2/c27-14-5-7-15(8-6-14)30-24(32)20-19(21-23(28-26(34)38-21)37-22(20)25(30)33)16-3-1-2-4-17(16)36-13-18(31)29-9-11-35-12-10-29/h1-8,19-20,22H,9-13H2,(H,28,34)
• InChIKey: MVKIYCQLYXDUSP-UHFFFAOYSA-N
• XLogP: 3.12
• TPSA: 109.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.06
LogP ≤ 5	3.12
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 11-(4-chlorophenyl)-8-[2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?

The IUPAC name of 11-(4-chlorophenyl)-8-[2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (CID 43852100) is 11-(4-chlorophenyl)-8-[2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione.

What is the SMILES notation for 11-(4-chlorophenyl)-8-[2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?

The canonical SMILES for 11-(4-chlorophenyl)-8-[2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione is O=C(COc1ccccc1C1c2sc(=O)[nH]c2SC2C(=O)N(c3ccc(Cl)cc3)C(=O)C21)N1CCOCC1.

What is the InChIKey of 11-(4-chlorophenyl)-8-[2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?

The InChIKey is MVKIYCQLYXDUSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN3O6S2/c27-14-5-7-15(8-6-14)30-24(32)20-19(21-23(28-26(34)38-21)37-22(20)25(30)33)16-3-1-2-4-17(16)36-13-18(31)29-9-11-35-12-10-29/h1-8,19-20,22H,9-13H2,(H,28,34).

What are the key properties of 11-(4-chlorophenyl)-8-[2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?

11-(4-chlorophenyl)-8-[2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione has a molecular weight of 572.06 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(4-chlorophenyl)-8-[2-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione is sourced from PubChem (CID 43852100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).