ethyl (2R)-2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]propanoate

C14H16N2O3S — CID 911803

IUPACethyl (2R)-2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]propanoate
SMILESCCOC(=O)[C@@H](C)Sc1nc(C)c(C(C)=O)cc1C#N
InChIInChI=1S/C14H16N2O3S/c1-5-19-14(18)10(4)20-13-11(7-15)6-12(9(3)17)8(2)16-13/h6,10H,5H2,1-4H3/t10-/m1/s1
InChIKeyAGCGTUGETPJQDZ-SNVBAGLBSA-N
MW292.36 g/mol
LogP2.51
Rot. Bonds5

About ethyl (2R)-2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]propanoate

ethyl (2R)-2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]propanoate (PubChem CID 911803) has the molecular formula C14H16N2O3S and a molecular weight of 292.36 g/mol. Its IUPAC name is ethyl (2R)-2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]propanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]propanoate
PubChem CID911803
Molecular FormulaC14H16N2O3S
Molecular Weight292.36 g/mol
Exact Mass292.09
IUPAC Nameethyl (2R)-2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]propanoate
SMILESCCOC(=O)[C@@H](C)Sc1nc(C)c(C(C)=O)cc1C#N
InChIInChI=1S/C14H16N2O3S/c1-5-19-14(18)10(4)20-13-11(7-15)6-12(9(3)17)8(2)16-13/h6,10H,5H2,1-4H3/t10-/m1/s1
InChIKeyAGCGTUGETPJQDZ-SNVBAGLBSA-N
XLogP2.51
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 ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]propanoate?
The IUPAC name of ethyl (2R)-2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]propanoate (CID 911803) is ethyl (2R)-2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]propanoate.
What is the SMILES notation for ethyl (2R)-2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]propanoate?
The canonical SMILES for ethyl (2R)-2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]propanoate is CCOC(=O)[C@@H](C)Sc1nc(C)c(C(C)=O)cc1C#N.
What is the InChIKey of ethyl (2R)-2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]propanoate?
The InChIKey is AGCGTUGETPJQDZ-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H16N2O3S/c1-5-19-14(18)10(4)20-13-11(7-15)6-12(9(3)17)8(2)16-13/h6,10H,5H2,1-4H3/t10-/m1/s1.
What are the key properties of ethyl (2R)-2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]propanoate?
ethyl (2R)-2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]propanoate has a molecular weight of 292.36 g/mol, XLogP of 2.51, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]propanoate is sourced from PubChem (CID 911803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).