[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate

C23H25N3O6S — CID 30136255

IUPAC[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate
SMILESCCOc1ccccc1-c1noc(COC(=O)c2ccccc2SCC(=O)NCCOC)n1
InChIInChI=1S/C23H25N3O6S/c1-3-30-18-10-6-4-8-16(18)22-25-21(32-26-22)14-31-23(28)17-9-5-7-11-19(17)33-15-20(27)24-12-13-29-2/h4-11H,3,12-15H2,1-2H3,(H,24,27)
InChIKeyACVYSDLFDPCBNT-UHFFFAOYSA-N
MW471.54 g/mol
LogP3.35
Rot. Bonds12

About [3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate

[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate (PubChem CID 30136255) has the molecular formula C23H25N3O6S and a molecular weight of 471.54 g/mol. Its IUPAC name is [3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate.

Molecular Properties

Compound Name[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate
PubChem CID30136255
Molecular FormulaC23H25N3O6S
Molecular Weight471.54 g/mol
Exact Mass471.15
IUPAC Name[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate
SMILESCCOc1ccccc1-c1noc(COC(=O)c2ccccc2SCC(=O)NCCOC)n1
InChIInChI=1S/C23H25N3O6S/c1-3-30-18-10-6-4-8-16(18)22-25-21(32-26-22)14-31-23(28)17-9-5-7-11-19(17)33-15-20(27)24-12-13-29-2/h4-11H,3,12-15H2,1-2H3,(H,24,27)
InChIKeyACVYSDLFDPCBNT-UHFFFAOYSA-N
XLogP3.35
TPSA112.78 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.54
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-ethylsulfinylbenzoate
CID 55561765
[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 9,10-dioxoanthracene-1-carboxylate
CID 16595659
[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(2-amino-2-oxoethyl)sulfanylbenzoate
CID 9478389
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-ethoxybenzoate
CID 8607847
[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-methyl-5-sulfamoylbenzoate
CID 55492426
[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-benzamidobutanoate
CID 55492956
[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-methyl-2-nitrobenzoate
CID 18134974
[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-chloroquinoline-4-carboxylate
CID 55492448
[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-methoxy-5-sulfamoylbenzoate
CID 16594554
[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-fluorobenzoate
CID 18171401
[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-methylfuran-2-carboxylate
CID 41489872
[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(4-chlorophenyl)sulfanylacetate
CID 41404824

Frequently Asked Questions

What is the IUPAC name of [3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate?
The IUPAC name of [3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate (CID 30136255) is [3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate.
What is the SMILES notation for [3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate?
The canonical SMILES for [3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate is CCOc1ccccc1-c1noc(COC(=O)c2ccccc2SCC(=O)NCCOC)n1.
What is the InChIKey of [3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate?
The InChIKey is ACVYSDLFDPCBNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O6S/c1-3-30-18-10-6-4-8-16(18)22-25-21(32-26-22)14-31-23(28)17-9-5-7-11-19(17)33-15-20(27)24-12-13-29-2/h4-11H,3,12-15H2,1-2H3,(H,24,27).
What are the key properties of [3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate?
[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate has a molecular weight of 471.54 g/mol, XLogP of 3.35, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate is sourced from PubChem (CID 30136255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).