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

C13H14N2O3S — CID 658166

IUPACethyl 2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetate
SMILESCCOC(=O)CSc1nc(C)c(C(C)=O)cc1C#N
InChIInChI=1S/C13H14N2O3S/c1-4-18-12(17)7-19-13-10(6-14)5-11(9(3)16)8(2)15-13/h5H,4,7H2,1-3H3
InChIKeyFBFOMFWBVIXBMA-UHFFFAOYSA-N
MW278.33 g/mol
LogP2.12
Rot. Bonds5

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

ethyl 2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetate (PubChem CID 658166) has the molecular formula C13H14N2O3S and a molecular weight of 278.33 g/mol. Its IUPAC name is ethyl 2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetate
PubChem CID658166
Molecular FormulaC13H14N2O3S
Molecular Weight278.33 g/mol
Exact Mass278.07
IUPAC Nameethyl 2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetate
SMILESCCOC(=O)CSc1nc(C)c(C(C)=O)cc1C#N
InChIInChI=1S/C13H14N2O3S/c1-4-18-12(17)7-19-13-10(6-14)5-11(9(3)16)8(2)15-13/h5H,4,7H2,1-3H3
InChIKeyFBFOMFWBVIXBMA-UHFFFAOYSA-N
XLogP2.12
TPSA80.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetate?
The IUPAC name of ethyl 2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetate (CID 658166) is ethyl 2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetate?
The canonical SMILES for ethyl 2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetate is CCOC(=O)CSc1nc(C)c(C(C)=O)cc1C#N.
What is the InChIKey of ethyl 2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetate?
The InChIKey is FBFOMFWBVIXBMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3S/c1-4-18-12(17)7-19-13-10(6-14)5-11(9(3)16)8(2)15-13/h5H,4,7H2,1-3H3.
What are the key properties of ethyl 2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetate?
ethyl 2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetate has a molecular weight of 278.33 g/mol, XLogP of 2.12, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetate is sourced from PubChem (CID 658166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).