(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl acetate

C9H8N2O3S — CID 17389035

IUPAC(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl acetate
SMILESCC(=O)OCc1nnc(-c2cccs2)o1
InChIInChI=1S/C9H8N2O3S/c1-6(12)13-5-8-10-11-9(14-8)7-3-2-4-15-7/h2-4H,5H2,1H3
InChIKeyXPTZQQKWLMOPJA-UHFFFAOYSA-N
MW224.24 g/mol
LogP1.86
Rot. Bonds3

About (5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl acetate

(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl acetate (PubChem CID 17389035) has the molecular formula C9H8N2O3S and a molecular weight of 224.24 g/mol. Its IUPAC name is (5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl acetate.

Molecular Properties

Compound Name(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl acetate
PubChem CID17389035
Molecular FormulaC9H8N2O3S
Molecular Weight224.24 g/mol
Exact Mass224.03
IUPAC Name(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl acetate
SMILESCC(=O)OCc1nnc(-c2cccs2)o1
InChIInChI=1S/C9H8N2O3S/c1-6(12)13-5-8-10-11-9(14-8)7-3-2-4-15-7/h2-4H,5H2,1H3
InChIKeyXPTZQQKWLMOPJA-UHFFFAOYSA-N
XLogP1.86
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.24
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl acetate?
The IUPAC name of (5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl acetate (CID 17389035) is (5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl acetate.
What is the SMILES notation for (5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl acetate?
The canonical SMILES for (5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl acetate is CC(=O)OCc1nnc(-c2cccs2)o1.
What is the InChIKey of (5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl acetate?
The InChIKey is XPTZQQKWLMOPJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O3S/c1-6(12)13-5-8-10-11-9(14-8)7-3-2-4-15-7/h2-4H,5H2,1H3.
What are the key properties of (5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl acetate?
(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl acetate has a molecular weight of 224.24 g/mol, XLogP of 1.86, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl acetate is sourced from PubChem (CID 17389035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).