ethyl (2S)-2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-2-phenylacetate

C20H20N2O4S — CID 7661122

IUPACethyl (2S)-2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-2-phenylacetate
SMILESCCOC(=O)[C@@H](Sc1nnc(-c2ccc(OCC)cc2)o1)c1ccccc1
InChIInChI=1S/C20H20N2O4S/c1-3-24-16-12-10-15(11-13-16)18-21-22-20(26-18)27-17(19(23)25-4-2)14-8-6-5-7-9-14/h5-13,17H,3-4H2,1-2H3/t17-/m0/s1
InChIKeyRBSHSLILVFZMMG-KRWDZBQOSA-N
MW384.46 g/mol
LogP4.53
Rot. Bonds8

About ethyl (2S)-2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-2-phenylacetate

ethyl (2S)-2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-2-phenylacetate (PubChem CID 7661122) has the molecular formula C20H20N2O4S and a molecular weight of 384.46 g/mol. Its IUPAC name is ethyl (2S)-2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-2-phenylacetate.

Molecular Properties

Compound Nameethyl (2S)-2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-2-phenylacetate
PubChem CID7661122
Molecular FormulaC20H20N2O4S
Molecular Weight384.46 g/mol
Exact Mass384.11
IUPAC Nameethyl (2S)-2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-2-phenylacetate
SMILESCCOC(=O)[C@@H](Sc1nnc(-c2ccc(OCC)cc2)o1)c1ccccc1
InChIInChI=1S/C20H20N2O4S/c1-3-24-16-12-10-15(11-13-16)18-21-22-20(26-18)27-17(19(23)25-4-2)14-8-6-5-7-9-14/h5-13,17H,3-4H2,1-2H3/t17-/m0/s1
InChIKeyRBSHSLILVFZMMG-KRWDZBQOSA-N
XLogP4.53
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl (2S)-2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-2-phenylacetate with MolForge

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Related Compounds

ethyl 2-phenyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetate
CID 4215757
N,N-diethyl-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-2-phenylacetamide
CID 51209317
(2R)-1-(4-ethoxyphenyl)-2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
CID 7661137
(2S)-2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-phenylethyl)propanamide
CID 8995906
N-(2-ethoxyphenyl)-2-phenyl-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 3714253
2-[[5-[4-(diethylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-2-phenylacetamide
CID 24597995
(2S)-2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N,N-dimethylpropanamide
CID 8913926
4-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butanoic acid
CID 139568659
(2R)-N-(2,6-dimethylphenyl)-2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 8996041
2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 7661062
1-(4-ethoxyphenoxy)-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]propan-2-ol
CID 51223037
2-(4-ethoxyphenyl)-5-[1-(5-methyl-1,3,4-oxadiazol-2-yl)ethylsulfanyl]-1,3,4-oxadiazole
CID 47073142

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-2-phenylacetate?
The IUPAC name of ethyl (2S)-2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-2-phenylacetate (CID 7661122) is ethyl (2S)-2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-2-phenylacetate.
What is the SMILES notation for ethyl (2S)-2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-2-phenylacetate?
The canonical SMILES for ethyl (2S)-2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-2-phenylacetate is CCOC(=O)[C@@H](Sc1nnc(-c2ccc(OCC)cc2)o1)c1ccccc1.
What is the InChIKey of ethyl (2S)-2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-2-phenylacetate?
The InChIKey is RBSHSLILVFZMMG-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H20N2O4S/c1-3-24-16-12-10-15(11-13-16)18-21-22-20(26-18)27-17(19(23)25-4-2)14-8-6-5-7-9-14/h5-13,17H,3-4H2,1-2H3/t17-/m0/s1.
What are the key properties of ethyl (2S)-2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-2-phenylacetate?
ethyl (2S)-2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-2-phenylacetate has a molecular weight of 384.46 g/mol, XLogP of 4.53, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[5-(4-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-2-phenylacetate is sourced from PubChem (CID 7661122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).