Ethyl 6-(tert-butyl)-3-cyano-2-(methylsulfanyl)isonicotinate

C14H18N2O2S — CID 2726270

IUPACethyl 6-tert-butyl-3-cyano-2-methylsulfanylpyridine-4-carboxylate
SMILESCCOC(=O)C1=CC(=NC(=C1C#N)SC)C(C)(C)C
InChIInChI=1S/C14H18N2O2S/c1-6-18-13(17)9-7-11(14(2,3)4)16-12(19-5)10(9)8-15/h7H,6H2,1-5H3
InChIKeyDCKVHMFDVYTFKT-UHFFFAOYSA-N
MW278.37 g/mol
LogP3.30
Rot. Bonds5

About Ethyl 6-(tert-butyl)-3-cyano-2-(methylsulfanyl)isonicotinate

Ethyl 6-(tert-butyl)-3-cyano-2-(methylsulfanyl)isonicotinate (PubChem CID 2726270) has the molecular formula C14H18N2O2S and a molecular weight of 278.37 g/mol. Its IUPAC name is ethyl 6-tert-butyl-3-cyano-2-methylsulfanylpyridine-4-carboxylate.

Molecular Properties

Compound NameEthyl 6-(tert-butyl)-3-cyano-2-(methylsulfanyl)isonicotinate
PubChem CID2726270
Molecular FormulaC14H18N2O2S
Molecular Weight278.37 g/mol
Exact Mass278.11
IUPAC Nameethyl 6-tert-butyl-3-cyano-2-methylsulfanylpyridine-4-carboxylate
SMILESCCOC(=O)C1=CC(=NC(=C1C#N)SC)C(C)(C)C
InChIInChI=1S/C14H18N2O2S/c1-6-18-13(17)9-7-11(14(2,3)4)16-12(19-5)10(9)8-15/h7H,6H2,1-5H3
InChIKeyDCKVHMFDVYTFKT-UHFFFAOYSA-N
XLogP3.30
TPSA88.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity369

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.37
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 3-cyano-6-methyl-2-(methylthio)isonicotinate
CID 2726217
Ethyl 3-cyano-6-methyl-2-(methylsulfonyl)isonicotinate
CID 2726220
Ethyl 3-cyano-6-methyl-2-[(4-methylphenyl)thio]isonicotinate
CID 2743025
Ethyl 5-cyano-2-methyl-6-(methylsulfanyl)-4-phenylpyridine-3-carboxylate
CID 2332950
Ethyl 3-cyano-6-methyl-2-(prop-2-ynylthio)isonicotinate
CID 2726218
Ethyl 3-cyano-6-methyl-2-(phenylthio)isonicotinate
CID 2743024
Ethyl 5-cyano-2-methyl-6-methylsulfanylpyridine-3-carboxylate
CID 2745170
Ethyl 2-(allylthio)-3-cyano-6-methylisonicotinate
CID 2726219
Acetic acid, 2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]thio]-
CID 714279
3-Cyano-6-cyclopropyl-2-(methylsulfanyl)pyridine-4-carboxylic acid
CID 9361752
Propan-2-yl {[3-cyano-4-(methoxymethyl)-6-methylpyridin-2-yl]sulfanyl}acetate
CID 2215584
Ethyl 3-cyano-2-methylsulfanyl-5,6,7,8-tetrahydroquinoline-4-carboxylate
CID 3154877

Frequently Asked Questions

What is the IUPAC name of Ethyl 6-(tert-butyl)-3-cyano-2-(methylsulfanyl)isonicotinate?
The IUPAC name of Ethyl 6-(tert-butyl)-3-cyano-2-(methylsulfanyl)isonicotinate (CID 2726270) is ethyl 6-tert-butyl-3-cyano-2-methylsulfanylpyridine-4-carboxylate.
What is the SMILES notation for Ethyl 6-(tert-butyl)-3-cyano-2-(methylsulfanyl)isonicotinate?
The canonical SMILES for Ethyl 6-(tert-butyl)-3-cyano-2-(methylsulfanyl)isonicotinate is CCOC(=O)C1=CC(=NC(=C1C#N)SC)C(C)(C)C.
What is the InChIKey of Ethyl 6-(tert-butyl)-3-cyano-2-(methylsulfanyl)isonicotinate?
The InChIKey is DCKVHMFDVYTFKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2S/c1-6-18-13(17)9-7-11(14(2,3)4)16-12(19-5)10(9)8-15/h7H,6H2,1-5H3.
What are the key properties of Ethyl 6-(tert-butyl)-3-cyano-2-(methylsulfanyl)isonicotinate?
Ethyl 6-(tert-butyl)-3-cyano-2-(methylsulfanyl)isonicotinate has a molecular weight of 278.37 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for Ethyl 6-(tert-butyl)-3-cyano-2-(methylsulfanyl)isonicotinate is sourced from PubChem (CID 2726270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).