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

C14H16N2O3S — CID 2062261

IUPACethyl 4-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-3-oxobutanoate
SMILESCCOC(=O)CC(=O)CSc1nc(C)cc(C)c1C#N
InChIInChI=1S/C14H16N2O3S/c1-4-19-13(18)6-11(17)8-20-14-12(7-15)9(2)5-10(3)16-14/h5H,4,6,8H2,1-3H3
InChIKeyNXNGGHOSBGQZBX-UHFFFAOYSA-N
MW292.36 g/mol
LogP2.18
Rot. Bonds6

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

ethyl 4-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-3-oxobutanoate (PubChem CID 2062261) has the molecular formula C14H16N2O3S and a molecular weight of 292.36 g/mol. Its IUPAC name is ethyl 4-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-3-oxobutanoate
PubChem CID2062261
Molecular FormulaC14H16N2O3S
Molecular Weight292.36 g/mol
Exact Mass292.09
IUPAC Nameethyl 4-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-3-oxobutanoate
SMILESCCOC(=O)CC(=O)CSc1nc(C)cc(C)c1C#N
InChIInChI=1S/C14H16N2O3S/c1-4-19-13(18)6-11(17)8-20-14-12(7-15)9(2)5-10(3)16-14/h5H,4,6,8H2,1-3H3
InChIKeyNXNGGHOSBGQZBX-UHFFFAOYSA-N
XLogP2.18
TPSA80.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
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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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-3-oxobutanoate?
The IUPAC name of ethyl 4-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-3-oxobutanoate (CID 2062261) is ethyl 4-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-3-oxobutanoate.
What is the SMILES notation for ethyl 4-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-3-oxobutanoate?
The canonical SMILES for ethyl 4-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-3-oxobutanoate is CCOC(=O)CC(=O)CSc1nc(C)cc(C)c1C#N.
What is the InChIKey of ethyl 4-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-3-oxobutanoate?
The InChIKey is NXNGGHOSBGQZBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3S/c1-4-19-13(18)6-11(17)8-20-14-12(7-15)9(2)5-10(3)16-14/h5H,4,6,8H2,1-3H3.
What are the key properties of ethyl 4-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-3-oxobutanoate?
ethyl 4-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-3-oxobutanoate has a molecular weight of 292.36 g/mol, XLogP of 2.18, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-3-oxobutanoate is sourced from PubChem (CID 2062261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).