ethyl 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-3-oxobutanoate

C14H16N2O3S — CID 5120726

IUPACethyl 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-3-oxobutanoate
SMILESCCOC(=O)C(Sc1nc(C)cc(C)c1C#N)C(C)=O
InChIInChI=1S/C14H16N2O3S/c1-5-19-14(18)12(10(4)17)20-13-11(7-15)8(2)6-9(3)16-13/h6,12H,5H2,1-4H3
InChIKeyYOWFAXVVKCWZQE-UHFFFAOYSA-N
MW292.36 g/mol
LogP2.18
Rot. Bonds5

About ethyl 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-3-oxobutanoate

ethyl 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-3-oxobutanoate (PubChem CID 5120726) has the molecular formula C14H16N2O3S and a molecular weight of 292.36 g/mol. Its IUPAC name is ethyl 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-3-oxobutanoate
PubChem CID5120726
Molecular FormulaC14H16N2O3S
Molecular Weight292.36 g/mol
Exact Mass292.09
IUPAC Nameethyl 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-3-oxobutanoate
SMILESCCOC(=O)C(Sc1nc(C)cc(C)c1C#N)C(C)=O
InChIInChI=1S/C14H16N2O3S/c1-5-19-14(18)12(10(4)17)20-13-11(7-15)8(2)6-9(3)16-13/h6,12H,5H2,1-4H3
InChIKeyYOWFAXVVKCWZQE-UHFFFAOYSA-N
XLogP2.18
TPSA80.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]propanoic acid
CID 5175428
2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(2-methylbutan-2-yl)propanamide
CID 134037737
2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N,N-dimethylpropanamide
CID 51209606
ethyl (2R)-2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-3-oxobutanoate
CID 1282692
ethyl 2-[[3-cyano-4-(furan-2-yl)-6-phenyl-2-pyridinyl]sulfanyl]-3-oxobutanoate
CID 15359410
2-[1-(4-ethylpiperazin-1-yl)-1-oxopropan-2-yl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile
CID 24674777
ethyl 3-cyano-6-methyl-2-methylsulfanylpyridine-4-carboxylate
CID 2726217
2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-pentylacetamide
CID 40668122
3-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]propanoic acid
CID 19059694
(2S)-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-cyclopropylpropanamide
CID 40552290
(2R)-2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-cyclopropylpropanamide
CID 40552292
2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(2,5-dimethylphenyl)butanamide
CID 23914492

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-3-oxobutanoate?
The IUPAC name of ethyl 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-3-oxobutanoate (CID 5120726) is ethyl 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-3-oxobutanoate.
What is the SMILES notation for ethyl 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-3-oxobutanoate?
The canonical SMILES for ethyl 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-3-oxobutanoate is CCOC(=O)C(Sc1nc(C)cc(C)c1C#N)C(C)=O.
What is the InChIKey of ethyl 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-3-oxobutanoate?
The InChIKey is YOWFAXVVKCWZQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3S/c1-5-19-14(18)12(10(4)17)20-13-11(7-15)8(2)6-9(3)16-13/h6,12H,5H2,1-4H3.
What are the key properties of ethyl 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-3-oxobutanoate?
ethyl 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-3-oxobutanoate has a molecular weight of 292.36 g/mol, XLogP of 2.18, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-3-oxobutanoate is sourced from PubChem (CID 5120726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).