2-[(8S)-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-fluorophenyl)acetamide

C28H18F3N3O4S2 — CID 16636295

About 2-[(8S)-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-fluorophenyl)acetamide

2-[(8S)-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-fluorophenyl)acetamide (PubChem CID 16636295) has the molecular formula C28H18F3N3O4S2 and a molecular weight of 581.60 g/mol. Its IUPAC name is 2-[(8S)-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-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(8S)-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-fluorophenyl)acetamide
• PubChem CID: 16636295
• Molecular Formula: C28H18F3N3O4S2
• Molecular Weight: 581.60 g/mol
• Exact Mass: 581.07
• IUPAC Name: 2-[(8S)-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-fluorophenyl)acetamide
• SMILES: O=C(Cn1c2c(sc1=O)[C@H](c1ccc(F)cc1)C1C(=O)N(c3ccc(F)cc3)C(=O)C1S2)Nc1ccc(F)cc1
• InChI: InChI=1S/C28H18F3N3O4S2/c29-15-3-1-14(2-4-15)21-22-23(26(37)34(25(22)36)19-11-7-17(31)8-12-19)39-27-24(21)40-28(38)33(27)13-20(35)32-18-9-5-16(30)6-10-18/h1-12,21-23H,13H2,(H,32,35)/t21-,22?,23?/m1/s1
• InChIKey: SJRQOGMZJODQKF-DDRJZQQSSA-N
• XLogP: 4.76
• TPSA: 88.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.60
LogP ≤ 5	4.76
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-[(8S)-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-fluorophenyl)acetamide?

The IUPAC name of 2-[(8S)-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-fluorophenyl)acetamide (CID 16636295) is 2-[(8S)-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-fluorophenyl)acetamide.

What is the SMILES notation for 2-[(8S)-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-fluorophenyl)acetamide?

The canonical SMILES for 2-[(8S)-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-fluorophenyl)acetamide is O=C(Cn1c2c(sc1=O)[C@H](c1ccc(F)cc1)C1C(=O)N(c3ccc(F)cc3)C(=O)C1S2)Nc1ccc(F)cc1.

What is the InChIKey of 2-[(8S)-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-fluorophenyl)acetamide?

The InChIKey is SJRQOGMZJODQKF-DDRJZQQSSA-N. The full InChI is InChI=1S/C28H18F3N3O4S2/c29-15-3-1-14(2-4-15)21-22-23(26(37)34(25(22)36)19-11-7-17(31)8-12-19)39-27-24(21)40-28(38)33(27)13-20(35)32-18-9-5-16(30)6-10-18/h1-12,21-23H,13H2,(H,32,35)/t21-,22?,23?/m1/s1.

What are the key properties of 2-[(8S)-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-fluorophenyl)acetamide?

2-[(8S)-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-fluorophenyl)acetamide has a molecular weight of 581.60 g/mol, XLogP of 4.76, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(8S)-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-fluorophenyl)acetamide is sourced from PubChem (CID 16636295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).