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

C26H18FN3O4S3 — CID 43848689

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

2-[11-(4-fluorophenyl)-5,10,12-trioxo-8-thiophen-2-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-phenylacetamide (PubChem CID 43848689) has the molecular formula C26H18FN3O4S3 and a molecular weight of 551.65 g/mol. Its IUPAC name is 2-[11-(4-fluorophenyl)-5,10,12-trioxo-8-thiophen-2-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-phenylacetamide.

Molecular Properties

• Compound Name: 2-[11-(4-fluorophenyl)-5,10,12-trioxo-8-thiophen-2-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-phenylacetamide
• PubChem CID: 43848689
• Molecular Formula: C26H18FN3O4S3
• Molecular Weight: 551.65 g/mol
• Exact Mass: 551.04
• IUPAC Name: 2-[11-(4-fluorophenyl)-5,10,12-trioxo-8-thiophen-2-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-phenylacetamide
• SMILES: O=C(Cn1c2c(sc1=O)C(c1cccs1)C1C(=O)N(c3ccc(F)cc3)C(=O)C1S2)Nc1ccccc1
• InChI: InChI=1S/C26H18FN3O4S3/c27-14-8-10-16(11-9-14)30-23(32)20-19(17-7-4-12-35-17)22-25(36-21(20)24(30)33)29(26(34)37-22)13-18(31)28-15-5-2-1-3-6-15/h1-12,19-21H,13H2,(H,28,31)
• InChIKey: YCEYWMSLIHTVSA-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 88.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.65
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of 2-[11-(4-fluorophenyl)-5,10,12-trioxo-8-thiophen-2-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-phenylacetamide (CID 43848689) is 2-[11-(4-fluorophenyl)-5,10,12-trioxo-8-thiophen-2-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-phenylacetamide.

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

The canonical SMILES for 2-[11-(4-fluorophenyl)-5,10,12-trioxo-8-thiophen-2-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-phenylacetamide is O=C(Cn1c2c(sc1=O)C(c1cccs1)C1C(=O)N(c3ccc(F)cc3)C(=O)C1S2)Nc1ccccc1.

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

The InChIKey is YCEYWMSLIHTVSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18FN3O4S3/c27-14-8-10-16(11-9-14)30-23(32)20-19(17-7-4-12-35-17)22-25(36-21(20)24(30)33)29(26(34)37-22)13-18(31)28-15-5-2-1-3-6-15/h1-12,19-21H,13H2,(H,28,31).

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

2-[11-(4-fluorophenyl)-5,10,12-trioxo-8-thiophen-2-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-phenylacetamide has a molecular weight of 551.65 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[11-(4-fluorophenyl)-5,10,12-trioxo-8-thiophen-2-yl-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-phenylacetamide is sourced from PubChem (CID 43848689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).