[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate

C16H16N2O6S — CID 55553711

IUPAC[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate
SMILESCOc1ccc(-c2nc(COC(=O)CC3C=CS(=O)(=O)C3)no2)cc1
InChIInChI=1S/C16H16N2O6S/c1-22-13-4-2-12(3-5-13)16-17-14(18-24-16)9-23-15(19)8-11-6-7-25(20,21)10-11/h2-7,11H,8-10H2,1H3
InChIKeyNFNDAFXFQUFFAU-UHFFFAOYSA-N
MW364.38 g/mol
LogP1.74
Rot. Bonds6

About [5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate

[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate (PubChem CID 55553711) has the molecular formula C16H16N2O6S and a molecular weight of 364.38 g/mol. Its IUPAC name is [5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate.

Molecular Properties

Compound Name[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate
PubChem CID55553711
Molecular FormulaC16H16N2O6S
Molecular Weight364.38 g/mol
Exact Mass364.07
IUPAC Name[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate
SMILESCOc1ccc(-c2nc(COC(=O)CC3C=CS(=O)(=O)C3)no2)cc1
InChIInChI=1S/C16H16N2O6S/c1-22-13-4-2-12(3-5-13)16-17-14(18-24-16)9-23-15(19)8-11-6-7-25(20,21)10-11/h2-7,11H,8-10H2,1H3
InChIKeyNFNDAFXFQUFFAU-UHFFFAOYSA-N
XLogP1.74
TPSA108.59 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.38
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl 3-[(2R)-oxolan-2-yl]propanoate
CID 95276513
[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl 2-ethylbutanoate
CID 60562016
[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]methyl 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate
CID 55445095
[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl (2S)-1-methylpiperidine-2-carboxylate
CID 95635741
[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl 2-(4-piperidin-1-ylsulfonylphenyl)acetate
CID 55551240
[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl 2-[5-(4-fluorophenyl)-2-oxo-1,3,4-oxadiazol-3-yl]acetate
CID 55553373
[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl 2-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetate
CID 55553032
[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl 4-methyl-3-sulfamoylbenzoate
CID 55568642
[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl 3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
CID 55552944
methyl 3-chloro-4-[[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methoxy]benzoate
CID 55578098
3-(bromomethyl)-5-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 130536091
ethane;3-ethyl-5-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 143067916

Frequently Asked Questions

What is the IUPAC name of [5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate?
The IUPAC name of [5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate (CID 55553711) is [5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate.
What is the SMILES notation for [5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate?
The canonical SMILES for [5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate is COc1ccc(-c2nc(COC(=O)CC3C=CS(=O)(=O)C3)no2)cc1.
What is the InChIKey of [5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate?
The InChIKey is NFNDAFXFQUFFAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O6S/c1-22-13-4-2-12(3-5-13)16-17-14(18-24-16)9-23-15(19)8-11-6-7-25(20,21)10-11/h2-7,11H,8-10H2,1H3.
What are the key properties of [5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate?
[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate has a molecular weight of 364.38 g/mol, XLogP of 1.74, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)acetate is sourced from PubChem (CID 55553711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).