ethyl 5-[(6-acetyl-3-pyridinyl)sulfanyl]-1,3,4-oxadiazole-2-carboxylate

C12H11N3O4S — CID 116700515

IUPACethyl 5-[(6-acetyl-3-pyridinyl)sulfanyl]-1,3,4-oxadiazole-2-carboxylate
SMILESCCOC(=O)c1nnc(Sc2ccc(C(C)=O)nc2)o1
InChIInChI=1S/C12H11N3O4S/c1-3-18-11(17)10-14-15-12(19-10)20-8-4-5-9(7(2)16)13-6-8/h4-6H,3H2,1-2H3
InChIKeyAPRZRTOJIIOHDM-UHFFFAOYSA-N
MW293.30 g/mol
LogP2.00
Rot. Bonds5

About ethyl 5-[(6-acetyl-3-pyridinyl)sulfanyl]-1,3,4-oxadiazole-2-carboxylate

ethyl 5-[(6-acetyl-3-pyridinyl)sulfanyl]-1,3,4-oxadiazole-2-carboxylate (PubChem CID 116700515) has the molecular formula C12H11N3O4S and a molecular weight of 293.30 g/mol. Its IUPAC name is ethyl 5-[(6-acetyl-3-pyridinyl)sulfanyl]-1,3,4-oxadiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(6-acetyl-3-pyridinyl)sulfanyl]-1,3,4-oxadiazole-2-carboxylate
PubChem CID116700515
Molecular FormulaC12H11N3O4S
Molecular Weight293.30 g/mol
Exact Mass293.05
IUPAC Nameethyl 5-[(6-acetyl-3-pyridinyl)sulfanyl]-1,3,4-oxadiazole-2-carboxylate
SMILESCCOC(=O)c1nnc(Sc2ccc(C(C)=O)nc2)o1
InChIInChI=1S/C12H11N3O4S/c1-3-18-11(17)10-14-15-12(19-10)20-8-4-5-9(7(2)16)13-6-8/h4-6H,3H2,1-2H3
InChIKeyAPRZRTOJIIOHDM-UHFFFAOYSA-N
XLogP2.00
TPSA95.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.30
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 5-[(5-chloro-2-pyridinyl)sulfanyl]-1,3,4-oxadiazole-2-carboxylate
CID 116700401
ethyl 5-methylsulfanylpyridine-2-carboxylate
CID 58540699
ethyl 5-(1-methylimidazol-2-yl)sulfanyl-1,3,4-oxadiazole-2-carboxylate
CID 116700410
1-[5-(4,5,6-trimethylpyrimidin-2-yl)sulfanyl-2-pyridinyl]ethanone
CID 83119888
ethyl 5-[(4-methyl-3-nitro-2-pyridinyl)sulfanyl]-1,3,4-oxadiazole-2-carboxylate
CID 116700422
ethyl 5-(5-methyl-1,3-oxazol-2-yl)-1,3,4-oxadiazole-2-carboxylate
CID 177312454
ethyl 5-[(3-bromo-5-nitro-2-pyridinyl)sulfanyl]-1,3,4-oxadiazole-2-carboxylate
CID 116700372
ethyl 5-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]-1,3,4-oxadiazole-2-carboxylate
CID 116700561
ethyl 5-(pyridin-4-ylmethylsulfanyl)-1,3,4-oxadiazole-2-carboxylate
CID 116700069
ethyl 5-(2-phenylcyclopropyl)sulfanyl-1,3,4-oxadiazole-2-carboxylate
CID 116700297
ethyl 5-(1-phenylethylsulfanyl)-1,3,4-oxadiazole-2-carboxylate
CID 116700189
1-[5-(4-tert-butylphenyl)sulfanyl-2-pyridinyl]ethanone
CID 83119793

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(6-acetyl-3-pyridinyl)sulfanyl]-1,3,4-oxadiazole-2-carboxylate?
The IUPAC name of ethyl 5-[(6-acetyl-3-pyridinyl)sulfanyl]-1,3,4-oxadiazole-2-carboxylate (CID 116700515) is ethyl 5-[(6-acetyl-3-pyridinyl)sulfanyl]-1,3,4-oxadiazole-2-carboxylate.
What is the SMILES notation for ethyl 5-[(6-acetyl-3-pyridinyl)sulfanyl]-1,3,4-oxadiazole-2-carboxylate?
The canonical SMILES for ethyl 5-[(6-acetyl-3-pyridinyl)sulfanyl]-1,3,4-oxadiazole-2-carboxylate is CCOC(=O)c1nnc(Sc2ccc(C(C)=O)nc2)o1.
What is the InChIKey of ethyl 5-[(6-acetyl-3-pyridinyl)sulfanyl]-1,3,4-oxadiazole-2-carboxylate?
The InChIKey is APRZRTOJIIOHDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O4S/c1-3-18-11(17)10-14-15-12(19-10)20-8-4-5-9(7(2)16)13-6-8/h4-6H,3H2,1-2H3.
What are the key properties of ethyl 5-[(6-acetyl-3-pyridinyl)sulfanyl]-1,3,4-oxadiazole-2-carboxylate?
ethyl 5-[(6-acetyl-3-pyridinyl)sulfanyl]-1,3,4-oxadiazole-2-carboxylate has a molecular weight of 293.30 g/mol, XLogP of 2.00, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(6-acetyl-3-pyridinyl)sulfanyl]-1,3,4-oxadiazole-2-carboxylate is sourced from PubChem (CID 116700515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).