ethyl 5-cyano-2-methyl-6-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate

C17H23N3O3S — CID 17410405

IUPACethyl 5-cyano-2-methyl-6-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(SCC(=O)NC(C)C(C)C)nc1C
InChIInChI=1S/C17H23N3O3S/c1-6-23-17(22)14-7-13(8-18)16(20-12(14)5)24-9-15(21)19-11(4)10(2)3/h7,10-11H,6,9H2,1-5H3,(H,19,21)
InChIKeyJHPAXOKZZJSGLM-UHFFFAOYSA-N
MW349.46 g/mol
LogP2.69
Rot. Bonds7

About ethyl 5-cyano-2-methyl-6-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate

ethyl 5-cyano-2-methyl-6-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate (PubChem CID 17410405) has the molecular formula C17H23N3O3S and a molecular weight of 349.46 g/mol. Its IUPAC name is ethyl 5-cyano-2-methyl-6-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-cyano-2-methyl-6-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate
PubChem CID17410405
Molecular FormulaC17H23N3O3S
Molecular Weight349.46 g/mol
Exact Mass349.15
IUPAC Nameethyl 5-cyano-2-methyl-6-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(SCC(=O)NC(C)C(C)C)nc1C
InChIInChI=1S/C17H23N3O3S/c1-6-23-17(22)14-7-13(8-18)16(20-12(14)5)24-9-15(21)19-11(4)10(2)3/h7,10-11H,6,9H2,1-5H3,(H,19,21)
InChIKeyJHPAXOKZZJSGLM-UHFFFAOYSA-N
XLogP2.69
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 5-cyano-2-methyl-6-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate with MolForge

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Related Compounds

ethyl 5-cyano-6-(cyanomethylsulfanyl)-2-methylpyridine-3-carboxylate
CID 2385885
ethyl 5-cyano-2-methyl-6-[2-oxo-2-[2-(phenylcarbamoyl)anilino]ethyl]sulfanylpyridine-3-carboxylate
CID 24597686
ethyl 5-cyano-6-[(2R)-1-(ethylamino)-1-oxopropan-2-yl]sulfanyl-2-methylpyridine-3-carboxylate
CID 8602768
ethyl 2-amino-5-cyano-6-(2-methoxy-2-oxoethyl)sulfanylpyridine-3-carboxylate
CID 3396473
2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-(3-propan-2-yloxypropyl)acetamide
CID 18201846
ethyl 4-[2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 18194716
2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-(2-methylbutan-2-yl)acetamide
CID 18201845
ethyl 6-[2-[[4-(4-chlorophenyl)-3-(methoxymethyl)-1,2-oxazol-5-yl]amino]-2-oxoethyl]sulfanyl-5-cyano-2-methylpyridine-3-carboxylate
CID 46093831
ethyl 6-[1-(2-chloroanilino)-1-oxopropan-2-yl]sulfanyl-5-cyano-2-methylpyridine-3-carboxylate
CID 43015227
ethyl 5-cyano-2-methyl-6-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethylsulfanyl]pyridine-3-carboxylate
CID 30824470
4,6-dimethyl-2-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
CID 45292904
2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]-N-(3,5-dimethoxyphenyl)acetamide
CID 18171823

Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyano-2-methyl-6-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate?
The IUPAC name of ethyl 5-cyano-2-methyl-6-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate (CID 17410405) is ethyl 5-cyano-2-methyl-6-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-cyano-2-methyl-6-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate?
The canonical SMILES for ethyl 5-cyano-2-methyl-6-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate is CCOC(=O)c1cc(C#N)c(SCC(=O)NC(C)C(C)C)nc1C.
What is the InChIKey of ethyl 5-cyano-2-methyl-6-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate?
The InChIKey is JHPAXOKZZJSGLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3S/c1-6-23-17(22)14-7-13(8-18)16(20-12(14)5)24-9-15(21)19-11(4)10(2)3/h7,10-11H,6,9H2,1-5H3,(H,19,21).
What are the key properties of ethyl 5-cyano-2-methyl-6-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate?
ethyl 5-cyano-2-methyl-6-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate has a molecular weight of 349.46 g/mol, XLogP of 2.69, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyano-2-methyl-6-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate is sourced from PubChem (CID 17410405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).