methyl 5-(4-methylthiophen-3-yl)-1,3,4-oxadiazole-2-carboxylate

C9H8N2O3S — CID 112619157

IUPACmethyl 5-(4-methylthiophen-3-yl)-1,3,4-oxadiazole-2-carboxylate
SMILESCOC(=O)c1nnc(-c2cscc2C)o1
InChIInChI=1S/C9H8N2O3S/c1-5-3-15-4-6(5)7-10-11-8(14-7)9(12)13-2/h3-4H,1-2H3
InChIKeyXJTVRDMYPXOHGS-UHFFFAOYSA-N
MW224.24 g/mol
LogP1.89
Rot. Bonds2

About methyl 5-(4-methylthiophen-3-yl)-1,3,4-oxadiazole-2-carboxylate

methyl 5-(4-methylthiophen-3-yl)-1,3,4-oxadiazole-2-carboxylate (PubChem CID 112619157) has the molecular formula C9H8N2O3S and a molecular weight of 224.24 g/mol. Its IUPAC name is methyl 5-(4-methylthiophen-3-yl)-1,3,4-oxadiazole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(4-methylthiophen-3-yl)-1,3,4-oxadiazole-2-carboxylate
PubChem CID112619157
Molecular FormulaC9H8N2O3S
Molecular Weight224.24 g/mol
Exact Mass224.03
IUPAC Namemethyl 5-(4-methylthiophen-3-yl)-1,3,4-oxadiazole-2-carboxylate
SMILESCOC(=O)c1nnc(-c2cscc2C)o1
InChIInChI=1S/C9H8N2O3S/c1-5-3-15-4-6(5)7-10-11-8(14-7)9(12)13-2/h3-4H,1-2H3
InChIKeyXJTVRDMYPXOHGS-UHFFFAOYSA-N
XLogP1.89
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.24
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 5-(2-iodo-3-methylphenyl)-1,3,4-oxadiazole-2-carboxylate
CID 104538298
dimethyl 1,3,4-oxadiazole-2,5-dicarboxylate
CID 14088399
methyl 5-(3-hydroxyphenyl)-1,3,4-oxadiazole-2-carboxylate
CID 112685435
methyl 5-(5-methylfuran-3-yl)-1,3,4-oxadiazole-2-carboxylate
CID 114822236
methyl 5-(2-tert-butylphenyl)-1,3,4-oxadiazole-2-carboxylate
CID 112618883
3-methyl-4-[5-(4-methylthiophen-3-yl)-1,3,4-oxadiazol-2-yl]butanoic acid
CID 79807918
methyl 5-(5-chloro-2-methoxyphenyl)-1,3,4-oxadiazole-2-carboxylate
CID 112685401
N-[2-[5-(4-methylthiophen-3-yl)-1,3,4-oxadiazol-2-yl]ethyl]propan-1-amine
CID 79807519
methyl 5-methyl-2-(4-methylthiophen-3-yl)-1,3-thiazole-4-carboxylate
CID 115422841
methyl 5-(3-methoxyphenyl)-1,3,4-oxadiazole-2-carboxylate
CID 112619027
methyl 5-(5-bromofuran-3-yl)-1,3,4-oxadiazole-2-carboxylate
CID 131031423
5-(4-methylthiophen-3-yl)-1,2,4-oxadiazole-3-carboxylic acid
CID 79807517

Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-methylthiophen-3-yl)-1,3,4-oxadiazole-2-carboxylate?
The IUPAC name of methyl 5-(4-methylthiophen-3-yl)-1,3,4-oxadiazole-2-carboxylate (CID 112619157) is methyl 5-(4-methylthiophen-3-yl)-1,3,4-oxadiazole-2-carboxylate.
What is the SMILES notation for methyl 5-(4-methylthiophen-3-yl)-1,3,4-oxadiazole-2-carboxylate?
The canonical SMILES for methyl 5-(4-methylthiophen-3-yl)-1,3,4-oxadiazole-2-carboxylate is COC(=O)c1nnc(-c2cscc2C)o1.
What is the InChIKey of methyl 5-(4-methylthiophen-3-yl)-1,3,4-oxadiazole-2-carboxylate?
The InChIKey is XJTVRDMYPXOHGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O3S/c1-5-3-15-4-6(5)7-10-11-8(14-7)9(12)13-2/h3-4H,1-2H3.
What are the key properties of methyl 5-(4-methylthiophen-3-yl)-1,3,4-oxadiazole-2-carboxylate?
methyl 5-(4-methylthiophen-3-yl)-1,3,4-oxadiazole-2-carboxylate has a molecular weight of 224.24 g/mol, XLogP of 1.89, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-methylthiophen-3-yl)-1,3,4-oxadiazole-2-carboxylate is sourced from PubChem (CID 112619157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).