3-methyl-4-[5-(4-methylthiophen-3-yl)-1,3,4-oxadiazol-2-yl]butanoic acid

C12H14N2O3S — CID 79807918

IUPAC3-methyl-4-[5-(4-methylthiophen-3-yl)-1,3,4-oxadiazol-2-yl]butanoic acid
SMILESCc1cscc1-c1nnc(CC(C)CC(=O)O)o1
InChIInChI=1S/C12H14N2O3S/c1-7(4-11(15)16)3-10-13-14-12(17-10)9-6-18-5-8(9)2/h5-7H,3-4H2,1-2H3,(H,15,16)
InChIKeyRIGPITBOAGZYCH-UHFFFAOYSA-N
MW266.32 g/mol
LogP2.76
Rot. Bonds5

About 3-methyl-4-[5-(4-methylthiophen-3-yl)-1,3,4-oxadiazol-2-yl]butanoic acid

3-methyl-4-[5-(4-methylthiophen-3-yl)-1,3,4-oxadiazol-2-yl]butanoic acid (PubChem CID 79807918) has the molecular formula C12H14N2O3S and a molecular weight of 266.32 g/mol. Its IUPAC name is 3-methyl-4-[5-(4-methylthiophen-3-yl)-1,3,4-oxadiazol-2-yl]butanoic acid.

Molecular Properties

Compound Name3-methyl-4-[5-(4-methylthiophen-3-yl)-1,3,4-oxadiazol-2-yl]butanoic acid
PubChem CID79807918
Molecular FormulaC12H14N2O3S
Molecular Weight266.32 g/mol
Exact Mass266.07
IUPAC Name3-methyl-4-[5-(4-methylthiophen-3-yl)-1,3,4-oxadiazol-2-yl]butanoic acid
SMILESCc1cscc1-c1nnc(CC(C)CC(=O)O)o1
InChIInChI=1S/C12H14N2O3S/c1-7(4-11(15)16)3-10-13-14-12(17-10)9-6-18-5-8(9)2/h5-7H,3-4H2,1-2H3,(H,15,16)
InChIKeyRIGPITBOAGZYCH-UHFFFAOYSA-N
XLogP2.76
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[5-(4-methylthiophen-3-yl)-1,3,4-oxadiazol-2-yl]butanoic acid?
The IUPAC name of 3-methyl-4-[5-(4-methylthiophen-3-yl)-1,3,4-oxadiazol-2-yl]butanoic acid (CID 79807918) is 3-methyl-4-[5-(4-methylthiophen-3-yl)-1,3,4-oxadiazol-2-yl]butanoic acid.
What is the SMILES notation for 3-methyl-4-[5-(4-methylthiophen-3-yl)-1,3,4-oxadiazol-2-yl]butanoic acid?
The canonical SMILES for 3-methyl-4-[5-(4-methylthiophen-3-yl)-1,3,4-oxadiazol-2-yl]butanoic acid is Cc1cscc1-c1nnc(CC(C)CC(=O)O)o1.
What is the InChIKey of 3-methyl-4-[5-(4-methylthiophen-3-yl)-1,3,4-oxadiazol-2-yl]butanoic acid?
The InChIKey is RIGPITBOAGZYCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3S/c1-7(4-11(15)16)3-10-13-14-12(17-10)9-6-18-5-8(9)2/h5-7H,3-4H2,1-2H3,(H,15,16).
What are the key properties of 3-methyl-4-[5-(4-methylthiophen-3-yl)-1,3,4-oxadiazol-2-yl]butanoic acid?
3-methyl-4-[5-(4-methylthiophen-3-yl)-1,3,4-oxadiazol-2-yl]butanoic acid has a molecular weight of 266.32 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[5-(4-methylthiophen-3-yl)-1,3,4-oxadiazol-2-yl]butanoic acid is sourced from PubChem (CID 79807918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).