[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(benzenesulfonylmethyl)furan-2-carboxylate

C23H20N2O8S — CID 55466227

IUPAC[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(benzenesulfonylmethyl)furan-2-carboxylate
SMILESCOc1ccc(-c2noc(COC(=O)c3occc3CS(=O)(=O)c3ccccc3)n2)cc1OC
InChIInChI=1S/C23H20N2O8S/c1-29-18-9-8-15(12-19(18)30-2)22-24-20(33-25-22)13-32-23(26)21-16(10-11-31-21)14-34(27,28)17-6-4-3-5-7-17/h3-12H,13-14H2,1-2H3
InChIKeyVQBYFWGSJFCBNB-UHFFFAOYSA-N
MW484.49 g/mol
LogP3.68
Rot. Bonds9

About [3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(benzenesulfonylmethyl)furan-2-carboxylate

[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(benzenesulfonylmethyl)furan-2-carboxylate (PubChem CID 55466227) has the molecular formula C23H20N2O8S and a molecular weight of 484.49 g/mol. Its IUPAC name is [3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(benzenesulfonylmethyl)furan-2-carboxylate.

Molecular Properties

Compound Name[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(benzenesulfonylmethyl)furan-2-carboxylate
PubChem CID55466227
Molecular FormulaC23H20N2O8S
Molecular Weight484.49 g/mol
Exact Mass484.09
IUPAC Name[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(benzenesulfonylmethyl)furan-2-carboxylate
SMILESCOc1ccc(-c2noc(COC(=O)c3occc3CS(=O)(=O)c3ccccc3)n2)cc1OC
InChIInChI=1S/C23H20N2O8S/c1-29-18-9-8-15(12-19(18)30-2)22-24-20(33-25-22)13-32-23(26)21-16(10-11-31-21)14-34(27,28)17-6-4-3-5-7-17/h3-12H,13-14H2,1-2H3
InChIKeyVQBYFWGSJFCBNB-UHFFFAOYSA-N
XLogP3.68
TPSA130.96 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.49
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3,4-dimethoxybenzoate
CID 40747862
[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-bromobenzoate
CID 29170471
[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 3-(benzenesulfonylmethyl)furan-2-carboxylate
CID 30908299
5-[(3,4-dimethoxyphenyl)sulfonylmethyl]-3-phenyl-1,2,4-oxadiazole
CID 50819724
[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 1H-indole-2-carboxylate
CID 9485299
[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 5-amino-3-methyl-1,2-thiazole-4-carboxylate
CID 167813497
[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(2-amino-2-oxoethoxy)benzoate
CID 8678802
3-(3,4-dimethoxyphenyl)-5-(methylsulfonylmethyl)-1,2,4-oxadiazole
CID 47206961
[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 5-(2-fluorophenyl)furan-2-carboxylate
CID 46812992
[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[(4-fluorophenyl)methoxy]benzoate
CID 29362114
[3-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 5-(benzenesulfonylmethyl)furan-2-carboxylate
CID 55392134
[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-benzamido-2-phenylacetate
CID 55460149

Frequently Asked Questions

What is the IUPAC name of [3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(benzenesulfonylmethyl)furan-2-carboxylate?
The IUPAC name of [3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(benzenesulfonylmethyl)furan-2-carboxylate (CID 55466227) is [3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(benzenesulfonylmethyl)furan-2-carboxylate.
What is the SMILES notation for [3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(benzenesulfonylmethyl)furan-2-carboxylate?
The canonical SMILES for [3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(benzenesulfonylmethyl)furan-2-carboxylate is COc1ccc(-c2noc(COC(=O)c3occc3CS(=O)(=O)c3ccccc3)n2)cc1OC.
What is the InChIKey of [3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(benzenesulfonylmethyl)furan-2-carboxylate?
The InChIKey is VQBYFWGSJFCBNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O8S/c1-29-18-9-8-15(12-19(18)30-2)22-24-20(33-25-22)13-32-23(26)21-16(10-11-31-21)14-34(27,28)17-6-4-3-5-7-17/h3-12H,13-14H2,1-2H3.
What are the key properties of [3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(benzenesulfonylmethyl)furan-2-carboxylate?
[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(benzenesulfonylmethyl)furan-2-carboxylate has a molecular weight of 484.49 g/mol, XLogP of 3.68, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(benzenesulfonylmethyl)furan-2-carboxylate is sourced from PubChem (CID 55466227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).