6-methyl-2-[2-(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)-2-oxoethyl]sulfanylpyridine-3-carbonitrile

C12H11N4O3S+ — CID 53290791

IUPAC6-methyl-2-[2-(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)-2-oxoethyl]sulfanylpyridine-3-carbonitrile
SMILESCc1ccc(C#N)c(SCC(=O)c2c(=O)o[nH][n+]2C)n1
InChIInChI=1S/C12H10N4O3S/c1-7-3-4-8(5-13)11(14-7)20-6-9(17)10-12(18)19-15-16(10)2/h3-4H,6H2,1-2H3/p+1
InChIKeyUEUVBFPEZRRVTQ-UHFFFAOYSA-O
MW291.31 g/mol
LogP0.34
Rot. Bonds4

About 6-methyl-2-[2-(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)-2-oxoethyl]sulfanylpyridine-3-carbonitrile

6-methyl-2-[2-(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)-2-oxoethyl]sulfanylpyridine-3-carbonitrile (PubChem CID 53290791) has the molecular formula C12H11N4O3S+ and a molecular weight of 291.31 g/mol. Its IUPAC name is 6-methyl-2-[2-(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)-2-oxoethyl]sulfanylpyridine-3-carbonitrile.

Molecular Properties

Compound Name6-methyl-2-[2-(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)-2-oxoethyl]sulfanylpyridine-3-carbonitrile
PubChem CID53290791
Molecular FormulaC12H11N4O3S+
Molecular Weight291.31 g/mol
Exact Mass291.05
IUPAC Name6-methyl-2-[2-(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)-2-oxoethyl]sulfanylpyridine-3-carbonitrile
SMILESCc1ccc(C#N)c(SCC(=O)c2c(=O)o[nH][n+]2C)n1
InChIInChI=1S/C12H10N4O3S/c1-7-3-4-8(5-13)11(14-7)20-6-9(17)10-12(18)19-15-16(10)2/h3-4H,6H2,1-2H3/p+1
InChIKeyUEUVBFPEZRRVTQ-UHFFFAOYSA-O
XLogP0.34
TPSA103.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-[2-(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)-2-oxoethyl]sulfanylpyridine-3-carbonitrile?
The IUPAC name of 6-methyl-2-[2-(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)-2-oxoethyl]sulfanylpyridine-3-carbonitrile (CID 53290791) is 6-methyl-2-[2-(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)-2-oxoethyl]sulfanylpyridine-3-carbonitrile.
What is the SMILES notation for 6-methyl-2-[2-(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)-2-oxoethyl]sulfanylpyridine-3-carbonitrile?
The canonical SMILES for 6-methyl-2-[2-(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)-2-oxoethyl]sulfanylpyridine-3-carbonitrile is Cc1ccc(C#N)c(SCC(=O)c2c(=O)o[nH][n+]2C)n1.
What is the InChIKey of 6-methyl-2-[2-(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)-2-oxoethyl]sulfanylpyridine-3-carbonitrile?
The InChIKey is UEUVBFPEZRRVTQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H10N4O3S/c1-7-3-4-8(5-13)11(14-7)20-6-9(17)10-12(18)19-15-16(10)2/h3-4H,6H2,1-2H3/p+1.
What are the key properties of 6-methyl-2-[2-(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)-2-oxoethyl]sulfanylpyridine-3-carbonitrile?
6-methyl-2-[2-(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)-2-oxoethyl]sulfanylpyridine-3-carbonitrile has a molecular weight of 291.31 g/mol, XLogP of 0.34, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-[2-(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)-2-oxoethyl]sulfanylpyridine-3-carbonitrile is sourced from PubChem (CID 53290791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).