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

C17H14N2O3S — CID 9061130

IUPAC[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] (E)-3-thiophen-2-ylprop-2-enoate
SMILESC[C@H](OC(=O)/C=C/c1cccs1)c1nnc(-c2ccccc2)o1
InChIInChI=1S/C17H14N2O3S/c1-12(21-15(20)10-9-14-8-5-11-23-14)16-18-19-17(22-16)13-6-3-2-4-7-13/h2-12H,1H3/b10-9+/t12-/m0/s1
InChIKeyYABWYLNCJZUYDM-VMPCVLLUSA-N
MW326.38 g/mol
LogP4.12
Rot. Bonds5

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

[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] (E)-3-thiophen-2-ylprop-2-enoate (PubChem CID 9061130) has the molecular formula C17H14N2O3S and a molecular weight of 326.38 g/mol. Its IUPAC name is [(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] (E)-3-thiophen-2-ylprop-2-enoate.

Molecular Properties

Compound Name[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] (E)-3-thiophen-2-ylprop-2-enoate
PubChem CID9061130
Molecular FormulaC17H14N2O3S
Molecular Weight326.38 g/mol
Exact Mass326.07
IUPAC Name[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] (E)-3-thiophen-2-ylprop-2-enoate
SMILESC[C@H](OC(=O)/C=C/c1cccs1)c1nnc(-c2ccccc2)o1
InChIInChI=1S/C17H14N2O3S/c1-12(21-15(20)10-9-14-8-5-11-23-14)16-18-19-17(22-16)13-6-3-2-4-7-13/h2-12H,1H3/b10-9+/t12-/m0/s1
InChIKeyYABWYLNCJZUYDM-VMPCVLLUSA-N
XLogP4.12
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 54.12
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

[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] (E)-3-thiophen-3-ylprop-2-enoate
CID 7630427
[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] (Z)-2,3-dithiophen-2-ylprop-2-enoate
CID 8938647
[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] (E)-3-(2-bromophenyl)prop-2-enoate
CID 9061001
[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 7630019
[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 7629273
[(1R)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] (E)-3-phenylprop-2-enoate
CID 9415384
[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate
CID 9061162
methyl 4-[(E)-3-oxo-3-[1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethoxy]prop-1-enyl]benzoate
CID 55384317
[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 7604148
[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] (E)-3-(3-bromophenyl)prop-2-enoate
CID 7628369
[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] (E)-3-(2-methoxy-5-methylphenyl)prop-2-enoate
CID 8913377
[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 7630797

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] (E)-3-thiophen-2-ylprop-2-enoate?
The IUPAC name of [(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] (E)-3-thiophen-2-ylprop-2-enoate (CID 9061130) is [(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] (E)-3-thiophen-2-ylprop-2-enoate.
What is the SMILES notation for [(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] (E)-3-thiophen-2-ylprop-2-enoate?
The canonical SMILES for [(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] (E)-3-thiophen-2-ylprop-2-enoate is C[C@H](OC(=O)/C=C/c1cccs1)c1nnc(-c2ccccc2)o1.
What is the InChIKey of [(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] (E)-3-thiophen-2-ylprop-2-enoate?
The InChIKey is YABWYLNCJZUYDM-VMPCVLLUSA-N. The full InChI is InChI=1S/C17H14N2O3S/c1-12(21-15(20)10-9-14-8-5-11-23-14)16-18-19-17(22-16)13-6-3-2-4-7-13/h2-12H,1H3/b10-9+/t12-/m0/s1.
What are the key properties of [(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] (E)-3-thiophen-2-ylprop-2-enoate?
[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] (E)-3-thiophen-2-ylprop-2-enoate has a molecular weight of 326.38 g/mol, XLogP of 4.12, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl] (E)-3-thiophen-2-ylprop-2-enoate is sourced from PubChem (CID 9061130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).