[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] (E)-3-(4-chlorophenyl)prop-2-enoate

C17H13ClN2O3S — CID 7697811

IUPAC[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
SMILESC[C@H](OC(=O)/C=C/c1ccc(Cl)cc1)c1nnc(-c2cccs2)o1
InChIInChI=1S/C17H13ClN2O3S/c1-11(16-19-20-17(23-16)14-3-2-10-24-14)22-15(21)9-6-12-4-7-13(18)8-5-12/h2-11H,1H3/b9-6+/t11-/m0/s1
InChIKeyALDVREQGMHPXIM-LAHYYIKRSA-N
MW360.82 g/mol
LogP4.77
Rot. Bonds5

About [(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] (E)-3-(4-chlorophenyl)prop-2-enoate

[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] (E)-3-(4-chlorophenyl)prop-2-enoate (PubChem CID 7697811) has the molecular formula C17H13ClN2O3S and a molecular weight of 360.82 g/mol. Its IUPAC name is [(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] (E)-3-(4-chlorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
PubChem CID7697811
Molecular FormulaC17H13ClN2O3S
Molecular Weight360.82 g/mol
Exact Mass360.03
IUPAC Name[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
SMILESC[C@H](OC(=O)/C=C/c1ccc(Cl)cc1)c1nnc(-c2cccs2)o1
InChIInChI=1S/C17H13ClN2O3S/c1-11(16-19-20-17(23-16)14-3-2-10-24-14)22-15(21)9-6-12-4-7-13(18)8-5-12/h2-11H,1H3/b9-6+/t11-/m0/s1
InChIKeyALDVREQGMHPXIM-LAHYYIKRSA-N
XLogP4.77
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.82
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(1R)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] (E)-3-thiophen-3-ylprop-2-enoate
CID 7715964
[(1R)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate
CID 7716105
[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 2,4-dichlorobenzoate
CID 7716323
[(1R)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 7700396
[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 7697786
[(1R)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 4-formylbenzoate
CID 7698144
[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 9061130
[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 2,6-difluorobenzoate
CID 7699524
[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 7630019
[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 2,2-diphenylacetate
CID 7699767
1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 5-chloro-2-nitrobenzoate
CID 18198894
[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 3,4,5-trichloropyridine-2-carboxylate
CID 7703140

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] (E)-3-(4-chlorophenyl)prop-2-enoate?
The IUPAC name of [(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] (E)-3-(4-chlorophenyl)prop-2-enoate (CID 7697811) is [(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] (E)-3-(4-chlorophenyl)prop-2-enoate.
What is the SMILES notation for [(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] (E)-3-(4-chlorophenyl)prop-2-enoate?
The canonical SMILES for [(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] (E)-3-(4-chlorophenyl)prop-2-enoate is C[C@H](OC(=O)/C=C/c1ccc(Cl)cc1)c1nnc(-c2cccs2)o1.
What is the InChIKey of [(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] (E)-3-(4-chlorophenyl)prop-2-enoate?
The InChIKey is ALDVREQGMHPXIM-LAHYYIKRSA-N. The full InChI is InChI=1S/C17H13ClN2O3S/c1-11(16-19-20-17(23-16)14-3-2-10-24-14)22-15(21)9-6-12-4-7-13(18)8-5-12/h2-11H,1H3/b9-6+/t11-/m0/s1.
What are the key properties of [(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] (E)-3-(4-chlorophenyl)prop-2-enoate?
[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] (E)-3-(4-chlorophenyl)prop-2-enoate has a molecular weight of 360.82 g/mol, XLogP of 4.77, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] (E)-3-(4-chlorophenyl)prop-2-enoate is sourced from PubChem (CID 7697811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).