1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone

C23H20FN3O3S — CID 3995034

About 1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone

1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone (PubChem CID 3995034) has the molecular formula C23H20FN3O3S and a molecular weight of 437.50 g/mol. Its IUPAC name is 1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone.

Molecular Properties

• Compound Name: 1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
• PubChem CID: 3995034
• Molecular Formula: C23H20FN3O3S
• Molecular Weight: 437.50 g/mol
• Exact Mass: 437.12
• IUPAC Name: 1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
• SMILES: COc1ccc(-c2nnc(SCC(=O)c3cc(C)n(-c4ccc(F)cc4)c3C)o2)cc1
• InChI: InChI=1S/C23H20FN3O3S/c1-14-12-20(15(2)27(14)18-8-6-17(24)7-9-18)21(28)13-31-23-26-25-22(30-23)16-4-10-19(29-3)11-5-16/h4-12H,13H2,1-3H3
• InChIKey: MRLIBQQWUKVTKH-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 70.15 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.50
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?

The IUPAC name of 1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone (CID 3995034) is 1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone.

What is the SMILES notation for 1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?

The canonical SMILES for 1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone is COc1ccc(-c2nnc(SCC(=O)c3cc(C)n(-c4ccc(F)cc4)c3C)o2)cc1.

What is the InChIKey of 1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?

The InChIKey is MRLIBQQWUKVTKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN3O3S/c1-14-12-20(15(2)27(14)18-8-6-17(24)7-9-18)21(28)13-31-23-26-25-22(30-23)16-4-10-19(29-3)11-5-16/h4-12H,13H2,1-3H3.

What are the key properties of 1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?

1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone has a molecular weight of 437.50 g/mol, XLogP of 5.27, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone is sourced from PubChem (CID 3995034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).