2-[8,11-bis(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-chlorophenyl)acetamide

C28H18ClF2N3O4S2 — CID 43848703

About 2-[8,11-bis(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-chlorophenyl)acetamide

2-[8,11-bis(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-chlorophenyl)acetamide (PubChem CID 43848703) has the molecular formula C28H18ClF2N3O4S2 and a molecular weight of 598.05 g/mol. Its IUPAC name is 2-[8,11-bis(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-chlorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[8,11-bis(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-chlorophenyl)acetamide
• PubChem CID: 43848703
• Molecular Formula: C28H18ClF2N3O4S2
• Molecular Weight: 598.05 g/mol
• Exact Mass: 597.04
• IUPAC Name: 2-[8,11-bis(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-chlorophenyl)acetamide
• SMILES: O=C(Cn1c2c(sc1=O)C(c1ccc(F)cc1)C1C(=O)N(c3ccc(F)cc3)C(=O)C1S2)Nc1ccc(Cl)cc1
• InChI: InChI=1S/C28H18ClF2N3O4S2/c29-15-3-9-18(10-4-15)32-20(35)13-33-27-24(40-28(33)38)21(14-1-5-16(30)6-2-14)22-23(39-27)26(37)34(25(22)36)19-11-7-17(31)8-12-19/h1-12,21-23H,13H2,(H,32,35)
• InChIKey: OMOUWAZYOQWUQD-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 88.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.05
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 2-[8,11-bis(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-chlorophenyl)acetamide?

The IUPAC name of 2-[8,11-bis(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-chlorophenyl)acetamide (CID 43848703) is 2-[8,11-bis(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-chlorophenyl)acetamide.

What is the SMILES notation for 2-[8,11-bis(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-chlorophenyl)acetamide?

The canonical SMILES for 2-[8,11-bis(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-chlorophenyl)acetamide is O=C(Cn1c2c(sc1=O)C(c1ccc(F)cc1)C1C(=O)N(c3ccc(F)cc3)C(=O)C1S2)Nc1ccc(Cl)cc1.

What is the InChIKey of 2-[8,11-bis(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-chlorophenyl)acetamide?

The InChIKey is OMOUWAZYOQWUQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18ClF2N3O4S2/c29-15-3-9-18(10-4-15)32-20(35)13-33-27-24(40-28(33)38)21(14-1-5-16(30)6-2-14)22-23(39-27)26(37)34(25(22)36)19-11-7-17(31)8-12-19/h1-12,21-23H,13H2,(H,32,35).

What are the key properties of 2-[8,11-bis(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-chlorophenyl)acetamide?

2-[8,11-bis(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-chlorophenyl)acetamide has a molecular weight of 598.05 g/mol, XLogP of 5.28, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[8,11-bis(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-(4-chlorophenyl)acetamide is sourced from PubChem (CID 43848703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).