[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[methyl(thiophene-2-carbonyl)amino]benzoate

C24H21N3O6S — CID 55496879

About [3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[methyl(thiophene-2-carbonyl)amino]benzoate

[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[methyl(thiophene-2-carbonyl)amino]benzoate (PubChem CID 55496879) has the molecular formula C24H21N3O6S and a molecular weight of 479.51 g/mol. Its IUPAC name is [3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[methyl(thiophene-2-carbonyl)amino]benzoate.

Molecular Properties

• Compound Name: [3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[methyl(thiophene-2-carbonyl)amino]benzoate
• PubChem CID: 55496879
• Molecular Formula: C24H21N3O6S
• Molecular Weight: 479.51 g/mol
• Exact Mass: 479.12
• IUPAC Name: [3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[methyl(thiophene-2-carbonyl)amino]benzoate
• SMILES: COc1ccc(-c2noc(COC(=O)c3ccccc3N(C)C(=O)c3cccs3)n2)c(OC)c1
• InChI: InChI=1S/C24H21N3O6S/c1-27(23(28)20-9-6-12-34-20)18-8-5-4-7-16(18)24(29)32-14-21-25-22(26-33-21)17-11-10-15(30-2)13-19(17)31-3/h4-13H,14H2,1-3H3
• InChIKey: WVQQOFHRMAQGLU-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 103.99 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.51
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[methyl(thiophene-2-carbonyl)amino]benzoate?

The IUPAC name of [3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[methyl(thiophene-2-carbonyl)amino]benzoate (CID 55496879) is [3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[methyl(thiophene-2-carbonyl)amino]benzoate.

What is the SMILES notation for [3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[methyl(thiophene-2-carbonyl)amino]benzoate?

The canonical SMILES for [3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[methyl(thiophene-2-carbonyl)amino]benzoate is COc1ccc(-c2noc(COC(=O)c3ccccc3N(C)C(=O)c3cccs3)n2)c(OC)c1.

What is the InChIKey of [3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[methyl(thiophene-2-carbonyl)amino]benzoate?

The InChIKey is WVQQOFHRMAQGLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O6S/c1-27(23(28)20-9-6-12-34-20)18-8-5-4-7-16(18)24(29)32-14-21-25-22(26-33-21)17-11-10-15(30-2)13-19(17)31-3/h4-13H,14H2,1-3H3.

What are the key properties of [3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[methyl(thiophene-2-carbonyl)amino]benzoate?

[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[methyl(thiophene-2-carbonyl)amino]benzoate has a molecular weight of 479.51 g/mol, XLogP of 4.45, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[methyl(thiophene-2-carbonyl)amino]benzoate is sourced from PubChem (CID 55496879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).