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

C27H23Cl2N3O5S2 — CID 43846788

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

8-(2,3-dichlorophenyl)-11-(4-methylphenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (PubChem CID 43846788) has the molecular formula C27H23Cl2N3O5S2 and a molecular weight of 604.54 g/mol. Its IUPAC name is 8-(2,3-dichlorophenyl)-11-(4-methylphenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione.

Molecular Properties

• Compound Name: 8-(2,3-dichlorophenyl)-11-(4-methylphenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
• PubChem CID: 43846788
• Molecular Formula: C27H23Cl2N3O5S2
• Molecular Weight: 604.54 g/mol
• Exact Mass: 603.05
• IUPAC Name: 8-(2,3-dichlorophenyl)-11-(4-methylphenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
• SMILES: Cc1ccc(N2C(=O)C3Sc4c(sc(=O)n4CC(=O)N4CCOCC4)C(c4cccc(Cl)c4Cl)C3C2=O)cc1
• InChI: InChI=1S/C27H23Cl2N3O5S2/c1-14-5-7-15(8-6-14)32-24(34)20-19(16-3-2-4-17(28)21(16)29)23-26(38-22(20)25(32)35)31(27(36)39-23)13-18(33)30-9-11-37-12-10-30/h2-8,19-20,22H,9-13H2,1H3
• InChIKey: UNXUQXQSARPFKW-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 88.92 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.54
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	0
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 8-(2,3-dichlorophenyl)-11-(4-methylphenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?

The IUPAC name of 8-(2,3-dichlorophenyl)-11-(4-methylphenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (CID 43846788) is 8-(2,3-dichlorophenyl)-11-(4-methylphenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-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 8-(2,3-dichlorophenyl)-11-(4-methylphenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?

The canonical SMILES for 8-(2,3-dichlorophenyl)-11-(4-methylphenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione is Cc1ccc(N2C(=O)C3Sc4c(sc(=O)n4CC(=O)N4CCOCC4)C(c4cccc(Cl)c4Cl)C3C2=O)cc1.

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

The InChIKey is UNXUQXQSARPFKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23Cl2N3O5S2/c1-14-5-7-15(8-6-14)32-24(34)20-19(16-3-2-4-17(28)21(16)29)23-26(38-22(20)25(32)35)31(27(36)39-23)13-18(33)30-9-11-37-12-10-30/h2-8,19-20,22H,9-13H2,1H3.

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

8-(2,3-dichlorophenyl)-11-(4-methylphenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione has a molecular weight of 604.54 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(2,3-dichlorophenyl)-11-(4-methylphenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione is sourced from PubChem (CID 43846788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).