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

C17H13N3O5S — CID 7715957

IUPAC[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] (E)-3-thiophen-3-ylprop-2-enoate
SMILESC[C@@H](OC(=O)/C=C/c1ccsc1)c1nnc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C17H13N3O5S/c1-11(24-15(21)7-2-12-8-9-26-10-12)16-18-19-17(25-16)13-3-5-14(6-4-13)20(22)23/h2-11H,1H3/b7-2+/t11-/m1/s1
InChIKeyBODAQZXJITXWBX-HVUAZKLTSA-N
MW371.37 g/mol
LogP4.02
Rot. Bonds6

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

[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] (E)-3-thiophen-3-ylprop-2-enoate (PubChem CID 7715957) has the molecular formula C17H13N3O5S and a molecular weight of 371.37 g/mol. Its IUPAC name is [(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] (E)-3-thiophen-3-ylprop-2-enoate.

Molecular Properties

Compound Name[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] (E)-3-thiophen-3-ylprop-2-enoate
PubChem CID7715957
Molecular FormulaC17H13N3O5S
Molecular Weight371.37 g/mol
Exact Mass371.06
IUPAC Name[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] (E)-3-thiophen-3-ylprop-2-enoate
SMILESC[C@@H](OC(=O)/C=C/c1ccsc1)c1nnc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C17H13N3O5S/c1-11(24-15(21)7-2-12-8-9-26-10-12)16-18-19-17(25-16)13-3-5-14(6-4-13)20(22)23/h2-11H,1H3/b7-2+/t11-/m1/s1
InChIKeyBODAQZXJITXWBX-HVUAZKLTSA-N
XLogP4.02
TPSA108.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.37
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 7697786
[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 7696989
1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl (E)-3-(5-iodofuran-2-yl)prop-2-enoate
CID 55389931
[(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-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-methylthiophene-2-carboxylate
CID 9415011
[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] butanoate
CID 7696372
[(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-nitrobenzoate
CID 9414989
[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-thiophen-2-ylpropanoate
CID 8601940
[(1R)-1-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethyl] (E)-3-phenylprop-2-enoate
CID 9415384
[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-oxopentanoate
CID 40763670
1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanoate
CID 55424913

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] (E)-3-thiophen-3-ylprop-2-enoate?
The IUPAC name of [(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] (E)-3-thiophen-3-ylprop-2-enoate (CID 7715957) is [(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] (E)-3-thiophen-3-ylprop-2-enoate.
What is the SMILES notation for [(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] (E)-3-thiophen-3-ylprop-2-enoate?
The canonical SMILES for [(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] (E)-3-thiophen-3-ylprop-2-enoate is C[C@@H](OC(=O)/C=C/c1ccsc1)c1nnc(-c2ccc([N+](=O)[O-])cc2)o1.
What is the InChIKey of [(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] (E)-3-thiophen-3-ylprop-2-enoate?
The InChIKey is BODAQZXJITXWBX-HVUAZKLTSA-N. The full InChI is InChI=1S/C17H13N3O5S/c1-11(24-15(21)7-2-12-8-9-26-10-12)16-18-19-17(25-16)13-3-5-14(6-4-13)20(22)23/h2-11H,1H3/b7-2+/t11-/m1/s1.
What are the key properties of [(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] (E)-3-thiophen-3-ylprop-2-enoate?
[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] (E)-3-thiophen-3-ylprop-2-enoate has a molecular weight of 371.37 g/mol, XLogP of 4.02, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] (E)-3-thiophen-3-ylprop-2-enoate is sourced from PubChem (CID 7715957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).