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

C24H20N4O8S2 — CID 43847552

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

8-(furan-2-yl)-4-(2-morpholin-4-yl-2-oxoethyl)-11-(4-nitrophenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (PubChem CID 43847552) has the molecular formula C24H20N4O8S2 and a molecular weight of 556.58 g/mol. Its IUPAC name is 8-(furan-2-yl)-4-(2-morpholin-4-yl-2-oxoethyl)-11-(4-nitrophenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione.

Molecular Properties

• Compound Name: 8-(furan-2-yl)-4-(2-morpholin-4-yl-2-oxoethyl)-11-(4-nitrophenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione
• PubChem CID: 43847552
• Molecular Formula: C24H20N4O8S2
• Molecular Weight: 556.58 g/mol
• Exact Mass: 556.07
• IUPAC Name: 8-(furan-2-yl)-4-(2-morpholin-4-yl-2-oxoethyl)-11-(4-nitrophenyl)-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([N+](=O)[O-])cc3)C(=O)C1S2)N1CCOCC1
• InChI: InChI=1S/C24H20N4O8S2/c29-16(25-7-10-35-11-8-25)12-26-23-20(38-24(26)32)17(15-2-1-9-36-15)18-19(37-23)22(31)27(21(18)30)13-3-5-14(6-4-13)28(33)34/h1-6,9,17-19H,7-8,10-12H2
• InChIKey: DYNSPEJTQGDJLC-UHFFFAOYSA-N
• XLogP: 2.07
• TPSA: 145.20 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.58
LogP ≤ 5	2.07
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 8-(furan-2-yl)-4-(2-morpholin-4-yl-2-oxoethyl)-11-(4-nitrophenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione (CID 43847552) is 8-(furan-2-yl)-4-(2-morpholin-4-yl-2-oxoethyl)-11-(4-nitrophenyl)-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-(furan-2-yl)-4-(2-morpholin-4-yl-2-oxoethyl)-11-(4-nitrophenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione?

The canonical SMILES for 8-(furan-2-yl)-4-(2-morpholin-4-yl-2-oxoethyl)-11-(4-nitrophenyl)-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([N+](=O)[O-])cc3)C(=O)C1S2)N1CCOCC1.

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

The InChIKey is DYNSPEJTQGDJLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O8S2/c29-16(25-7-10-35-11-8-25)12-26-23-20(38-24(26)32)17(15-2-1-9-36-15)18-19(37-23)22(31)27(21(18)30)13-3-5-14(6-4-13)28(33)34/h1-6,9,17-19H,7-8,10-12H2.

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

8-(furan-2-yl)-4-(2-morpholin-4-yl-2-oxoethyl)-11-(4-nitrophenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione has a molecular weight of 556.58 g/mol, XLogP of 2.07, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(furan-2-yl)-4-(2-morpholin-4-yl-2-oxoethyl)-11-(4-nitrophenyl)-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-ene-5,10,12-trione is sourced from PubChem (CID 43847552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).