ethyl 2-[[5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]sulfanyl]acetate

C12H13N3O3S — CID 53337379

IUPACethyl 2-[[5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]sulfanyl]acetate
SMILESCCOC(=O)CSc1ccc(-c2nc(C)no2)cn1
InChIInChI=1S/C12H13N3O3S/c1-3-17-11(16)7-19-10-5-4-9(6-13-10)12-14-8(2)15-18-12/h4-6H,3,7H2,1-2H3
InChIKeyMKWGBRBFJUKIOU-UHFFFAOYSA-N
MW279.32 g/mol
LogP2.10
Rot. Bonds5

About ethyl 2-[[5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]sulfanyl]acetate

ethyl 2-[[5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]sulfanyl]acetate (PubChem CID 53337379) has the molecular formula C12H13N3O3S and a molecular weight of 279.32 g/mol. Its IUPAC name is ethyl 2-[[5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]sulfanyl]acetate
PubChem CID53337379
Molecular FormulaC12H13N3O3S
Molecular Weight279.32 g/mol
Exact Mass279.07
IUPAC Nameethyl 2-[[5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]sulfanyl]acetate
SMILESCCOC(=O)CSc1ccc(-c2nc(C)no2)cn1
InChIInChI=1S/C12H13N3O3S/c1-3-17-11(16)7-19-10-5-4-9(6-13-10)12-14-8(2)15-18-12/h4-6H,3,7H2,1-2H3
InChIKeyMKWGBRBFJUKIOU-UHFFFAOYSA-N
XLogP2.10
TPSA78.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]sulfanyl]acetate (CID 53337379) is ethyl 2-[[5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]sulfanyl]acetate is CCOC(=O)CSc1ccc(-c2nc(C)no2)cn1.
What is the InChIKey of ethyl 2-[[5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]sulfanyl]acetate?
The InChIKey is MKWGBRBFJUKIOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3S/c1-3-17-11(16)7-19-10-5-4-9(6-13-10)12-14-8(2)15-18-12/h4-6H,3,7H2,1-2H3.
What are the key properties of ethyl 2-[[5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]sulfanyl]acetate?
ethyl 2-[[5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]sulfanyl]acetate has a molecular weight of 279.32 g/mol, XLogP of 2.10, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-(3-methyl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]sulfanyl]acetate is sourced from PubChem (CID 53337379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).