ethyl 2-[[5-[(4-ethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate

C15H18N2O4S — CID 864820

IUPACethyl 2-[[5-[(4-ethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(COc2ccc(CC)cc2)o1
InChIInChI=1S/C15H18N2O4S/c1-3-11-5-7-12(8-6-11)20-9-13-16-17-15(21-13)22-10-14(18)19-4-2/h5-8H,3-4,9-10H2,1-2H3
InChIKeyOYNPYLCYKPHNKS-UHFFFAOYSA-N
MW322.39 g/mol
LogP2.87
Rot. Bonds8

About ethyl 2-[[5-[(4-ethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate

ethyl 2-[[5-[(4-ethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate (PubChem CID 864820) has the molecular formula C15H18N2O4S and a molecular weight of 322.39 g/mol. Its IUPAC name is ethyl 2-[[5-[(4-ethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[5-[(4-ethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
PubChem CID864820
Molecular FormulaC15H18N2O4S
Molecular Weight322.39 g/mol
Exact Mass322.10
IUPAC Nameethyl 2-[[5-[(4-ethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1nnc(COc2ccc(CC)cc2)o1
InChIInChI=1S/C15H18N2O4S/c1-3-11-5-7-12(8-6-11)20-9-13-16-17-15(21-13)22-10-14(18)19-4-2/h5-8H,3-4,9-10H2,1-2H3
InChIKeyOYNPYLCYKPHNKS-UHFFFAOYSA-N
XLogP2.87
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-[[5-[(4-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 864831
ethyl 4-[[2-[[5-[(4-ethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
CID 34883175
2-[[5-[(4-ethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-morpholin-4-ylethanone
CID 1151484
N-(2,4-dimethylphenyl)-2-[[5-[(4-ethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 126345428
ethyl 2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetate
CID 53265037
2-[(4-ethylphenoxy)methyl]-5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 862325
methyl 4-[[5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzoate
CID 38842983
2-[[5-[(4-ethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)acetamide
CID 126345711
N-(4-ethylphenyl)-2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7612718
2-[[5-[(4-ethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 126335946
2-[[5-[(4-tert-butylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-ethoxyphenyl)ethanone
CID 2350649
ethyl 4,5-dimethyl-2-[[2-[[5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]thiophene-3-carboxylate
CID 3168019

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-[(4-ethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[5-[(4-ethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate (CID 864820) is ethyl 2-[[5-[(4-ethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[5-[(4-ethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[5-[(4-ethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate is CCOC(=O)CSc1nnc(COc2ccc(CC)cc2)o1.
What is the InChIKey of ethyl 2-[[5-[(4-ethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The InChIKey is OYNPYLCYKPHNKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4S/c1-3-11-5-7-12(8-6-11)20-9-13-16-17-15(21-13)22-10-14(18)19-4-2/h5-8H,3-4,9-10H2,1-2H3.
What are the key properties of ethyl 2-[[5-[(4-ethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
ethyl 2-[[5-[(4-ethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate has a molecular weight of 322.39 g/mol, XLogP of 2.87, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-[(4-ethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 864820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).