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

C13H16N2O2S — CID 683717

IUPACethyl 2-[(3-cyano-6-ethyl-5-methyl-2-pyridinyl)sulfanyl]acetate
SMILESCCOC(=O)CSc1nc(CC)c(C)cc1C#N
InChIInChI=1S/C13H16N2O2S/c1-4-11-9(3)6-10(7-14)13(15-11)18-8-12(16)17-5-2/h6H,4-5,8H2,1-3H3
InChIKeyNAIFMSYVONBURM-UHFFFAOYSA-N
MW264.35 g/mol
LogP2.48
Rot. Bonds5

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

ethyl 2-[(3-cyano-6-ethyl-5-methyl-2-pyridinyl)sulfanyl]acetate (PubChem CID 683717) has the molecular formula C13H16N2O2S and a molecular weight of 264.35 g/mol. Its IUPAC name is ethyl 2-[(3-cyano-6-ethyl-5-methyl-2-pyridinyl)sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3-cyano-6-ethyl-5-methyl-2-pyridinyl)sulfanyl]acetate
PubChem CID683717
Molecular FormulaC13H16N2O2S
Molecular Weight264.35 g/mol
Exact Mass264.09
IUPAC Nameethyl 2-[(3-cyano-6-ethyl-5-methyl-2-pyridinyl)sulfanyl]acetate
SMILESCCOC(=O)CSc1nc(CC)c(C)cc1C#N
InChIInChI=1S/C13H16N2O2S/c1-4-11-9(3)6-10(7-14)13(15-11)18-8-12(16)17-5-2/h6H,4-5,8H2,1-3H3
InChIKeyNAIFMSYVONBURM-UHFFFAOYSA-N
XLogP2.48
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-cyano-6-ethyl-5-methyl-2-pyridinyl)sulfanyl]acetate?
The IUPAC name of ethyl 2-[(3-cyano-6-ethyl-5-methyl-2-pyridinyl)sulfanyl]acetate (CID 683717) is ethyl 2-[(3-cyano-6-ethyl-5-methyl-2-pyridinyl)sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[(3-cyano-6-ethyl-5-methyl-2-pyridinyl)sulfanyl]acetate?
The canonical SMILES for ethyl 2-[(3-cyano-6-ethyl-5-methyl-2-pyridinyl)sulfanyl]acetate is CCOC(=O)CSc1nc(CC)c(C)cc1C#N.
What is the InChIKey of ethyl 2-[(3-cyano-6-ethyl-5-methyl-2-pyridinyl)sulfanyl]acetate?
The InChIKey is NAIFMSYVONBURM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S/c1-4-11-9(3)6-10(7-14)13(15-11)18-8-12(16)17-5-2/h6H,4-5,8H2,1-3H3.
What are the key properties of ethyl 2-[(3-cyano-6-ethyl-5-methyl-2-pyridinyl)sulfanyl]acetate?
ethyl 2-[(3-cyano-6-ethyl-5-methyl-2-pyridinyl)sulfanyl]acetate has a molecular weight of 264.35 g/mol, XLogP of 2.48, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-cyano-6-ethyl-5-methyl-2-pyridinyl)sulfanyl]acetate is sourced from PubChem (CID 683717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).