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

C28H27N3O7S2 — CID 43848263

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

8-(3,4-dimethoxyphenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (PubChem CID 43848263) has the molecular formula C28H27N3O7S2 and a molecular weight of 581.67 g/mol. Its IUPAC name is 8-(3,4-dimethoxyphenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione.

Molecular Properties

• Compound Name: 8-(3,4-dimethoxyphenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
• PubChem CID: 43848263
• Molecular Formula: C28H27N3O7S2
• Molecular Weight: 581.67 g/mol
• Exact Mass: 581.13
• IUPAC Name: 8-(3,4-dimethoxyphenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
• SMILES: COc1ccc(C2c3sc(=O)n(CC(=O)N4CCOCC4)c3SC3C(=O)N(c4ccccc4)C(=O)C32)cc1OC
• InChI: InChI=1S/C28H27N3O7S2/c1-36-18-9-8-16(14-19(18)37-2)21-22-23(26(34)31(25(22)33)17-6-4-3-5-7-17)39-27-24(21)40-28(35)30(27)15-20(32)29-10-12-38-13-11-29/h3-9,14,21-23H,10-13,15H2,1-2H3
• InChIKey: DALCYJJBIBWTEB-UHFFFAOYSA-N
• XLogP: 2.58
• TPSA: 107.38 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.67
LogP ≤ 5	2.58
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 8-(3,4-dimethoxyphenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?

The IUPAC name of 8-(3,4-dimethoxyphenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (CID 43848263) is 8-(3,4-dimethoxyphenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-11-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 8-(3,4-dimethoxyphenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?

The canonical SMILES for 8-(3,4-dimethoxyphenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-11-phenyl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione is COc1ccc(C2c3sc(=O)n(CC(=O)N4CCOCC4)c3SC3C(=O)N(c4ccccc4)C(=O)C32)cc1OC.

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

The InChIKey is DALCYJJBIBWTEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O7S2/c1-36-18-9-8-16(14-19(18)37-2)21-22-23(26(34)31(25(22)33)17-6-4-3-5-7-17)39-27-24(21)40-28(35)30(27)15-20(32)29-10-12-38-13-11-29/h3-9,14,21-23H,10-13,15H2,1-2H3.

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

8-(3,4-dimethoxyphenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-11-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 581.67 g/mol, XLogP of 2.58, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(3,4-dimethoxyphenyl)-4-(2-morpholin-4-yl-2-oxoethyl)-11-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 43848263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).