11-(4-chlorophenyl)-8-(furan-2-yl)-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

C24H20ClN3O6S2 — CID 43847172

About 11-(4-chlorophenyl)-8-(furan-2-yl)-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

11-(4-chlorophenyl)-8-(furan-2-yl)-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 43847172) has the molecular formula C24H20ClN3O6S2 and a molecular weight of 546.03 g/mol. Its IUPAC name is 11-(4-chlorophenyl)-8-(furan-2-yl)-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: 11-(4-chlorophenyl)-8-(furan-2-yl)-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: 43847172
• Molecular Formula: C24H20ClN3O6S2
• Molecular Weight: 546.03 g/mol
• Exact Mass: 545.05
• IUPAC Name: 11-(4-chlorophenyl)-8-(furan-2-yl)-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: O=C(Cn1c2c(sc1=O)C(c1ccco1)C1C(=O)N(c3ccc(Cl)cc3)C(=O)C1S2)N1CCOCC1
• InChI: InChI=1S/C24H20ClN3O6S2/c25-13-3-5-14(6-4-13)28-21(30)18-17(15-2-1-9-34-15)20-23(35-19(18)22(28)31)27(24(32)36-20)12-16(29)26-7-10-33-11-8-26/h1-6,9,17-19H,7-8,10-12H2
• InChIKey: FUGDHGAWKPZTAT-UHFFFAOYSA-N
• XLogP: 2.81
• TPSA: 102.06 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.03
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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-(furan-2-yl)-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 11-(4-chlorophenyl)-8-(furan-2-yl)-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 43847172) is 11-(4-chlorophenyl)-8-(furan-2-yl)-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 11-(4-chlorophenyl)-8-(furan-2-yl)-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 11-(4-chlorophenyl)-8-(furan-2-yl)-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 O=C(Cn1c2c(sc1=O)C(c1ccco1)C1C(=O)N(c3ccc(Cl)cc3)C(=O)C1S2)N1CCOCC1.

What is the InChIKey of 11-(4-chlorophenyl)-8-(furan-2-yl)-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 FUGDHGAWKPZTAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN3O6S2/c25-13-3-5-14(6-4-13)28-21(30)18-17(15-2-1-9-34-15)20-23(35-19(18)22(28)31)27(24(32)36-20)12-16(29)26-7-10-33-11-8-26/h1-6,9,17-19H,7-8,10-12H2.

What are the key properties of 11-(4-chlorophenyl)-8-(furan-2-yl)-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?

11-(4-chlorophenyl)-8-(furan-2-yl)-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 546.03 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(4-chlorophenyl)-8-(furan-2-yl)-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 43847172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).