2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3-phenylpropanoic acid

C14H16N2O3S — CID 60794054

IUPAC2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3-phenylpropanoic acid
SMILESCCc1nnc(CSC(Cc2ccccc2)C(=O)O)o1
InChIInChI=1S/C14H16N2O3S/c1-2-12-15-16-13(19-12)9-20-11(14(17)18)8-10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3,(H,17,18)
InChIKeyKPAKVPPQUGFPGM-UHFFFAOYSA-N
MW292.36 g/mol
LogP2.56
Rot. Bonds7

About 2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3-phenylpropanoic acid

2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3-phenylpropanoic acid (PubChem CID 60794054) has the molecular formula C14H16N2O3S and a molecular weight of 292.36 g/mol. Its IUPAC name is 2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3-phenylpropanoic acid
PubChem CID60794054
Molecular FormulaC14H16N2O3S
Molecular Weight292.36 g/mol
Exact Mass292.09
IUPAC Name2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3-phenylpropanoic acid
SMILESCCc1nnc(CSC(Cc2ccccc2)C(=O)O)o1
InChIInChI=1S/C14H16N2O3S/c1-2-12-15-16-13(19-12)9-20-11(14(17)18)8-10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3,(H,17,18)
InChIKeyKPAKVPPQUGFPGM-UHFFFAOYSA-N
XLogP2.56
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3-phenylpropanoic acid?
The IUPAC name of 2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3-phenylpropanoic acid (CID 60794054) is 2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3-phenylpropanoic acid?
The canonical SMILES for 2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3-phenylpropanoic acid is CCc1nnc(CSC(Cc2ccccc2)C(=O)O)o1.
What is the InChIKey of 2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3-phenylpropanoic acid?
The InChIKey is KPAKVPPQUGFPGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3S/c1-2-12-15-16-13(19-12)9-20-11(14(17)18)8-10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3,(H,17,18).
What are the key properties of 2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3-phenylpropanoic acid?
2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3-phenylpropanoic acid has a molecular weight of 292.36 g/mol, XLogP of 2.56, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3-phenylpropanoic acid is sourced from PubChem (CID 60794054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).