ethyl 5-cyano-2-methyl-6-(naphthalen-1-ylmethylsulfanyl)pyridine-3-carboxylate

C21H18N2O2S — CID 2560156

IUPACethyl 5-cyano-2-methyl-6-(naphthalen-1-ylmethylsulfanyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(SCc2cccc3ccccc23)nc1C
InChIInChI=1S/C21H18N2O2S/c1-3-25-21(24)19-11-17(12-22)20(23-14(19)2)26-13-16-9-6-8-15-7-4-5-10-18(15)16/h4-11H,3,13H2,1-2H3
InChIKeyYVYJLFALWOGUQZ-UHFFFAOYSA-N
MW362.45 g/mol
LogP4.88
Rot. Bonds5

About ethyl 5-cyano-2-methyl-6-(naphthalen-1-ylmethylsulfanyl)pyridine-3-carboxylate

ethyl 5-cyano-2-methyl-6-(naphthalen-1-ylmethylsulfanyl)pyridine-3-carboxylate (PubChem CID 2560156) has the molecular formula C21H18N2O2S and a molecular weight of 362.45 g/mol. Its IUPAC name is ethyl 5-cyano-2-methyl-6-(naphthalen-1-ylmethylsulfanyl)pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-cyano-2-methyl-6-(naphthalen-1-ylmethylsulfanyl)pyridine-3-carboxylate
PubChem CID2560156
Molecular FormulaC21H18N2O2S
Molecular Weight362.45 g/mol
Exact Mass362.11
IUPAC Nameethyl 5-cyano-2-methyl-6-(naphthalen-1-ylmethylsulfanyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(SCc2cccc3ccccc23)nc1C
InChIInChI=1S/C21H18N2O2S/c1-3-25-21(24)19-11-17(12-22)20(23-14(19)2)26-13-16-9-6-8-15-7-4-5-10-18(15)16/h4-11H,3,13H2,1-2H3
InChIKeyYVYJLFALWOGUQZ-UHFFFAOYSA-N
XLogP4.88
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 5-cyano-2-methyl-6-(methylsulfanyl)-4-phenylpyridine-3-carboxylate
CID 2332950
(3-Cyano-6-methyl-4-phenyl-5-phenylcarbamoyl-pyridin-2-ylsulfanyl)-acetic acid benzyl ester
CID 1119227
Methyl 6-(benzylsulfanyl)-5-cyano-2-methylnicotinate
CID 1471668
Ethyl 5-cyano-6-({2-[5-cyano-2-methyl-6-(methylsulfanyl)pyridin-3-yl]-2-oxoethyl}sulfanyl)-2-methylpyridine-3-carboxylate
CID 2325800
Ethyl 5-cyano-6-(methylsulfanyl)-2-phenylnicotinate
CID 2745169
Ethyl 5-cyano-2-methyl-6-methylsulfanylpyridine-3-carboxylate
CID 2745170
Ethyl 6-[(2-amino-2-oxoethyl)sulfanyl]-5-cyano-2-methyl-4-phenylnicotinate
CID 990726
Ethyl 5-cyano-6-[(4-cyanophenyl)methylsulfanyl]-2-methylpyridine-3-carboxylate
CID 2999550
Ethyl 5-cyano-6-phenylsulfanyl-2-(trifluoromethyl)pyridine-3-carboxylate
CID 2746318
Ethyl 5-cyano-6-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-2-methylpyridine-3-carboxylate
CID 8267655
Ethyl 5-cyano-2-methyl-6-(2-oxo-1-phenyl-2-piperidin-1-ylethyl)sulfanylpyridine-3-carboxylate
CID 45353289
Methyl 4-[(3-butyl-1-ethylthio-4-isoquinolinyl)-methyl]-benzoate
CID 18999070

Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyano-2-methyl-6-(naphthalen-1-ylmethylsulfanyl)pyridine-3-carboxylate?
The IUPAC name of ethyl 5-cyano-2-methyl-6-(naphthalen-1-ylmethylsulfanyl)pyridine-3-carboxylate (CID 2560156) is ethyl 5-cyano-2-methyl-6-(naphthalen-1-ylmethylsulfanyl)pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-cyano-2-methyl-6-(naphthalen-1-ylmethylsulfanyl)pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-cyano-2-methyl-6-(naphthalen-1-ylmethylsulfanyl)pyridine-3-carboxylate is CCOC(=O)c1cc(C#N)c(SCc2cccc3ccccc23)nc1C.
What is the InChIKey of ethyl 5-cyano-2-methyl-6-(naphthalen-1-ylmethylsulfanyl)pyridine-3-carboxylate?
The InChIKey is YVYJLFALWOGUQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O2S/c1-3-25-21(24)19-11-17(12-22)20(23-14(19)2)26-13-16-9-6-8-15-7-4-5-10-18(15)16/h4-11H,3,13H2,1-2H3.
What are the key properties of ethyl 5-cyano-2-methyl-6-(naphthalen-1-ylmethylsulfanyl)pyridine-3-carboxylate?
ethyl 5-cyano-2-methyl-6-(naphthalen-1-ylmethylsulfanyl)pyridine-3-carboxylate has a molecular weight of 362.45 g/mol, XLogP of 4.88, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyano-2-methyl-6-(naphthalen-1-ylmethylsulfanyl)pyridine-3-carboxylate is sourced from PubChem (CID 2560156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).