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

C26H27N3O4S — CID 42087797

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

1-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone (PubChem CID 42087797) has the molecular formula C26H27N3O4S and a molecular weight of 477.59 g/mol. Its IUPAC name is 1-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone.

Molecular Properties

• Compound Name: 1-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
• PubChem CID: 42087797
• Molecular Formula: C26H27N3O4S
• Molecular Weight: 477.59 g/mol
• Exact Mass: 477.17
• IUPAC Name: 1-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
• SMILES: CCOc1ccc(-n2c(C)cc(C(=O)CSc3nnc(Cc4ccc(OC)cc4)o3)c2C)cc1
• InChI: InChI=1S/C26H27N3O4S/c1-5-32-22-12-8-20(9-13-22)29-17(2)14-23(18(29)3)24(30)16-34-26-28-27-25(33-26)15-19-6-10-21(31-4)11-7-19/h6-14H,5,15-16H2,1-4H3
• InChIKey: BDHBPXDUWMMDQD-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 79.38 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.59
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of 1-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone (CID 42087797) is 1-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone.

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

The canonical SMILES for 1-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone is CCOc1ccc(-n2c(C)cc(C(=O)CSc3nnc(Cc4ccc(OC)cc4)o3)c2C)cc1.

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

The InChIKey is BDHBPXDUWMMDQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O4S/c1-5-32-22-12-8-20(9-13-22)29-17(2)14-23(18(29)3)24(30)16-34-26-28-27-25(33-26)15-19-6-10-21(31-4)11-7-19/h6-14H,5,15-16H2,1-4H3.

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

1-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone has a molecular weight of 477.59 g/mol, XLogP of 5.45, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone is sourced from PubChem (CID 42087797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).