ethyl 5-(3-phenylpropylsulfanyl)-1,3,4-oxadiazole-2-carboxylate

C14H16N2O3S — CID 116699772

IUPACethyl 5-(3-phenylpropylsulfanyl)-1,3,4-oxadiazole-2-carboxylate
SMILESCCOC(=O)c1nnc(SCCCc2ccccc2)o1
InChIInChI=1S/C14H16N2O3S/c1-2-18-13(17)12-15-16-14(19-12)20-10-6-9-11-7-4-3-5-8-11/h3-5,7-8H,2,6,9-10H2,1H3
InChIKeyGBLCYOXYECOKPI-UHFFFAOYSA-N
MW292.36 g/mol
LogP2.97
Rot. Bonds7

About ethyl 5-(3-phenylpropylsulfanyl)-1,3,4-oxadiazole-2-carboxylate

ethyl 5-(3-phenylpropylsulfanyl)-1,3,4-oxadiazole-2-carboxylate (PubChem CID 116699772) has the molecular formula C14H16N2O3S and a molecular weight of 292.36 g/mol. Its IUPAC name is ethyl 5-(3-phenylpropylsulfanyl)-1,3,4-oxadiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(3-phenylpropylsulfanyl)-1,3,4-oxadiazole-2-carboxylate
PubChem CID116699772
Molecular FormulaC14H16N2O3S
Molecular Weight292.36 g/mol
Exact Mass292.09
IUPAC Nameethyl 5-(3-phenylpropylsulfanyl)-1,3,4-oxadiazole-2-carboxylate
SMILESCCOC(=O)c1nnc(SCCCc2ccccc2)o1
InChIInChI=1S/C14H16N2O3S/c1-2-18-13(17)12-15-16-14(19-12)20-10-6-9-11-7-4-3-5-8-11/h3-5,7-8H,2,6,9-10H2,1H3
InChIKeyGBLCYOXYECOKPI-UHFFFAOYSA-N
XLogP2.97
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-octylsulfanyl-1,3,4-oxadiazole-2-carboxylate
CID 116699752
ethyl 5-(2-phenylethyl)-1,3,4-oxadiazole-2-carboxylate
CID 16767504
ethyl 5-(1-phenylethylsulfanyl)-1,3,4-oxadiazole-2-carboxylate
CID 116700189
ethyl 5-(pyridin-4-ylmethylsulfanyl)-1,3,4-oxadiazole-2-carboxylate
CID 116700069
ethyl 5-(4-cyano-4-methylpentyl)sulfanyl-1,3,4-oxadiazole-2-carboxylate
CID 116700352
ethyl 5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazole-2-carboxylate
CID 116700233
ethyl 5-[(5-nitrofuran-2-yl)methylsulfanyl]-1,3,4-oxadiazole-2-carboxylate
CID 116700278
ethyl 5-(2-phenylcyclopropyl)sulfanyl-1,3,4-oxadiazole-2-carboxylate
CID 116700297
[5-(4-phenylbutylsulfanyl)-1,3,4-oxadiazol-2-yl]methanamine
CID 102630594
ethyl 5-(3-cyano-3-methylbutyl)sulfanyl-1,3,4-oxadiazole-2-carboxylate
CID 116700292
diethyl 3-(3-phenylpropyl)furan-2,5-dicarboxylate
CID 141345102
ethyl 1-(3-phenylpropyl)tetrazole-5-carboxylate
CID 79318081

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(3-phenylpropylsulfanyl)-1,3,4-oxadiazole-2-carboxylate?
The IUPAC name of ethyl 5-(3-phenylpropylsulfanyl)-1,3,4-oxadiazole-2-carboxylate (CID 116699772) is ethyl 5-(3-phenylpropylsulfanyl)-1,3,4-oxadiazole-2-carboxylate.
What is the SMILES notation for ethyl 5-(3-phenylpropylsulfanyl)-1,3,4-oxadiazole-2-carboxylate?
The canonical SMILES for ethyl 5-(3-phenylpropylsulfanyl)-1,3,4-oxadiazole-2-carboxylate is CCOC(=O)c1nnc(SCCCc2ccccc2)o1.
What is the InChIKey of ethyl 5-(3-phenylpropylsulfanyl)-1,3,4-oxadiazole-2-carboxylate?
The InChIKey is GBLCYOXYECOKPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3S/c1-2-18-13(17)12-15-16-14(19-12)20-10-6-9-11-7-4-3-5-8-11/h3-5,7-8H,2,6,9-10H2,1H3.
What are the key properties of ethyl 5-(3-phenylpropylsulfanyl)-1,3,4-oxadiazole-2-carboxylate?
ethyl 5-(3-phenylpropylsulfanyl)-1,3,4-oxadiazole-2-carboxylate has a molecular weight of 292.36 g/mol, XLogP of 2.97, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(3-phenylpropylsulfanyl)-1,3,4-oxadiazole-2-carboxylate is sourced from PubChem (CID 116699772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).