1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 4-(4-acetyloxyphenyl)benzoate

C23H18N2O5S — CID 18281532

IUPAC1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 4-(4-acetyloxyphenyl)benzoate
SMILESCC(=O)Oc1ccc(-c2ccc(C(=O)OC(C)c3nnc(-c4cccs4)o3)cc2)cc1
InChIInChI=1S/C23H18N2O5S/c1-14(21-24-25-22(30-21)20-4-3-13-31-20)28-23(27)18-7-5-16(6-8-18)17-9-11-19(12-10-17)29-15(2)26/h3-14H,1-2H3
InChIKeyBJDYUYYTAXPKSX-UHFFFAOYSA-N
MW434.47 g/mol
LogP5.31
Rot. Bonds6

About 1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 4-(4-acetyloxyphenyl)benzoate

1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 4-(4-acetyloxyphenyl)benzoate (PubChem CID 18281532) has the molecular formula C23H18N2O5S and a molecular weight of 434.47 g/mol. Its IUPAC name is 1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 4-(4-acetyloxyphenyl)benzoate.

Molecular Properties

Compound Name1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 4-(4-acetyloxyphenyl)benzoate
PubChem CID18281532
Molecular FormulaC23H18N2O5S
Molecular Weight434.47 g/mol
Exact Mass434.09
IUPAC Name1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 4-(4-acetyloxyphenyl)benzoate
SMILESCC(=O)Oc1ccc(-c2ccc(C(=O)OC(C)c3nnc(-c4cccs4)o3)cc2)cc1
InChIInChI=1S/C23H18N2O5S/c1-14(21-24-25-22(30-21)20-4-3-13-31-20)28-23(27)18-7-5-16(6-8-18)17-9-11-19(12-10-17)29-15(2)26/h3-14H,1-2H3
InChIKeyBJDYUYYTAXPKSX-UHFFFAOYSA-N
XLogP5.31
TPSA91.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.47
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(1R)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 4-formylbenzoate
CID 7698144
1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 4-(trifluoromethylsulfanyl)benzoate
CID 24501204
[(1R)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 4-(dimethylsulfamoyl)benzoate
CID 7702665
[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7701503
1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 3-amino-4-chlorobenzoate
CID 18198799
1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 2,3-dimethylquinoxaline-6-carboxylate
CID 46825552
1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 4-(cyclopropylsulfamoyl)benzoate
CID 43032165
[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 2,6-difluorobenzoate
CID 7699524
1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 4-methyl-3-pyrrol-1-ylbenzoate
CID 24671221
[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 2-(2-cyanophenyl)benzoate
CID 7736892
[(1R)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 2-(4-bromophenoxy)acetate
CID 7702444
1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 46824430

Frequently Asked Questions

What is the IUPAC name of 1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 4-(4-acetyloxyphenyl)benzoate?
The IUPAC name of 1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 4-(4-acetyloxyphenyl)benzoate (CID 18281532) is 1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 4-(4-acetyloxyphenyl)benzoate.
What is the SMILES notation for 1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 4-(4-acetyloxyphenyl)benzoate?
The canonical SMILES for 1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 4-(4-acetyloxyphenyl)benzoate is CC(=O)Oc1ccc(-c2ccc(C(=O)OC(C)c3nnc(-c4cccs4)o3)cc2)cc1.
What is the InChIKey of 1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 4-(4-acetyloxyphenyl)benzoate?
The InChIKey is BJDYUYYTAXPKSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O5S/c1-14(21-24-25-22(30-21)20-4-3-13-31-20)28-23(27)18-7-5-16(6-8-18)17-9-11-19(12-10-17)29-15(2)26/h3-14H,1-2H3.
What are the key properties of 1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 4-(4-acetyloxyphenyl)benzoate?
1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 4-(4-acetyloxyphenyl)benzoate has a molecular weight of 434.47 g/mol, XLogP of 5.31, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 4-(4-acetyloxyphenyl)benzoate is sourced from PubChem (CID 18281532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).