ethyl 2-[[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]amino]acetate

C14H17N3O3S — CID 660162

IUPACethyl 2-[[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]amino]acetate
SMILESCCOC(=O)CNC(=O)CSc1nc(C)cc(C)c1C#N
InChIInChI=1S/C14H17N3O3S/c1-4-20-13(19)7-16-12(18)8-21-14-11(6-15)9(2)5-10(3)17-14/h5H,4,7-8H2,1-3H3,(H,16,18)
InChIKeyOOFNCUIRIHHTQK-UHFFFAOYSA-N
MW307.38 g/mol
LogP1.34
Rot. Bonds6

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

ethyl 2-[[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]amino]acetate (PubChem CID 660162) has the molecular formula C14H17N3O3S and a molecular weight of 307.38 g/mol. Its IUPAC name is ethyl 2-[[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]amino]acetate
PubChem CID660162
Molecular FormulaC14H17N3O3S
Molecular Weight307.38 g/mol
Exact Mass307.10
IUPAC Nameethyl 2-[[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]amino]acetate
SMILESCCOC(=O)CNC(=O)CSc1nc(C)cc(C)c1C#N
InChIInChI=1S/C14H17N3O3S/c1-4-20-13(19)7-16-12(18)8-21-14-11(6-15)9(2)5-10(3)17-14/h5H,4,7-8H2,1-3H3,(H,16,18)
InChIKeyOOFNCUIRIHHTQK-UHFFFAOYSA-N
XLogP1.34
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]amino]acetate?
The IUPAC name of ethyl 2-[[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]amino]acetate (CID 660162) is ethyl 2-[[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]amino]acetate?
The canonical SMILES for ethyl 2-[[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]amino]acetate is CCOC(=O)CNC(=O)CSc1nc(C)cc(C)c1C#N.
What is the InChIKey of ethyl 2-[[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]amino]acetate?
The InChIKey is OOFNCUIRIHHTQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3S/c1-4-20-13(19)7-16-12(18)8-21-14-11(6-15)9(2)5-10(3)17-14/h5H,4,7-8H2,1-3H3,(H,16,18).
What are the key properties of ethyl 2-[[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]amino]acetate?
ethyl 2-[[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]amino]acetate has a molecular weight of 307.38 g/mol, XLogP of 1.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]acetyl]amino]acetate is sourced from PubChem (CID 660162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).