[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-thiophen-3-ylacetate

C17H16N2O5S — CID 9417383

IUPAC[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-thiophen-3-ylacetate
SMILESCOc1ccc(-c2noc(COC(=O)Cc3ccsc3)n2)c(OC)c1
InChIInChI=1S/C17H16N2O5S/c1-21-12-3-4-13(14(8-12)22-2)17-18-15(24-19-17)9-23-16(20)7-11-5-6-25-10-11/h3-6,8,10H,7,9H2,1-2H3
InChIKeyMBBNRFLUXVFTAN-UHFFFAOYSA-N
MW360.39 g/mol
LogP3.10
Rot. Bonds7

About [3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-thiophen-3-ylacetate

[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-thiophen-3-ylacetate (PubChem CID 9417383) has the molecular formula C17H16N2O5S and a molecular weight of 360.39 g/mol. Its IUPAC name is [3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-thiophen-3-ylacetate.

Molecular Properties

Compound Name[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-thiophen-3-ylacetate
PubChem CID9417383
Molecular FormulaC17H16N2O5S
Molecular Weight360.39 g/mol
Exact Mass360.08
IUPAC Name[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-thiophen-3-ylacetate
SMILESCOc1ccc(-c2noc(COC(=O)Cc3ccsc3)n2)c(OC)c1
InChIInChI=1S/C17H16N2O5S/c1-21-12-3-4-13(14(8-12)22-2)17-18-15(24-19-17)9-23-16(20)7-11-5-6-25-10-11/h3-6,8,10H,7,9H2,1-2H3
InChIKeyMBBNRFLUXVFTAN-UHFFFAOYSA-N
XLogP3.10
TPSA83.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(3,4,5-trimethoxyphenyl)acetate
CID 16563810
[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetate
CID 55391458
[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl thiophene-2-carboxylate
CID 9417998
[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[(3,4-dimethoxybenzoyl)amino]acetate
CID 55390112
[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetate
CID 16611694
[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetate
CID 55402901
[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-tert-butylbenzoate
CID 55390781
[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 5-amino-3-methyl-1,2-oxazole-4-carboxylate
CID 9477075
[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-chlorobenzoate
CID 9412608
[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl cyclohexanecarboxylate
CID 9416190
[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (E)-3-(5-methylthiophen-2-yl)prop-2-enoate
CID 8641032
[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 1-benzothiophene-2-carboxylate
CID 8835258

Frequently Asked Questions

What is the IUPAC name of [3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-thiophen-3-ylacetate?
The IUPAC name of [3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-thiophen-3-ylacetate (CID 9417383) is [3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-thiophen-3-ylacetate.
What is the SMILES notation for [3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-thiophen-3-ylacetate?
The canonical SMILES for [3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-thiophen-3-ylacetate is COc1ccc(-c2noc(COC(=O)Cc3ccsc3)n2)c(OC)c1.
What is the InChIKey of [3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-thiophen-3-ylacetate?
The InChIKey is MBBNRFLUXVFTAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O5S/c1-21-12-3-4-13(14(8-12)22-2)17-18-15(24-19-17)9-23-16(20)7-11-5-6-25-10-11/h3-6,8,10H,7,9H2,1-2H3.
What are the key properties of [3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-thiophen-3-ylacetate?
[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-thiophen-3-ylacetate has a molecular weight of 360.39 g/mol, XLogP of 3.10, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-thiophen-3-ylacetate is sourced from PubChem (CID 9417383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).