ethyl 3-cyano-6-methyl-2-(4-methylphenyl)sulfanylpyridine-4-carboxylate

C17H16N2O2S — CID 2743025

IUPACethyl 3-cyano-6-methyl-2-(4-methylphenyl)sulfanylpyridine-4-carboxylate
SMILESCCOC(=O)c1cc(C)nc(Sc2ccc(C)cc2)c1C#N
InChIInChI=1S/C17H16N2O2S/c1-4-21-17(20)14-9-12(3)19-16(15(14)10-18)22-13-7-5-11(2)6-8-13/h5-9H,4H2,1-3H3
InChIKeyPZAQGOMCDFLLIB-UHFFFAOYSA-N
MW312.39 g/mol
LogP3.90
Rot. Bonds4

About ethyl 3-cyano-6-methyl-2-(4-methylphenyl)sulfanylpyridine-4-carboxylate

ethyl 3-cyano-6-methyl-2-(4-methylphenyl)sulfanylpyridine-4-carboxylate (PubChem CID 2743025) has the molecular formula C17H16N2O2S and a molecular weight of 312.39 g/mol. Its IUPAC name is ethyl 3-cyano-6-methyl-2-(4-methylphenyl)sulfanylpyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-cyano-6-methyl-2-(4-methylphenyl)sulfanylpyridine-4-carboxylate
PubChem CID2743025
Molecular FormulaC17H16N2O2S
Molecular Weight312.39 g/mol
Exact Mass312.09
IUPAC Nameethyl 3-cyano-6-methyl-2-(4-methylphenyl)sulfanylpyridine-4-carboxylate
SMILESCCOC(=O)c1cc(C)nc(Sc2ccc(C)cc2)c1C#N
InChIInChI=1S/C17H16N2O2S/c1-4-21-17(20)14-9-12(3)19-16(15(14)10-18)22-13-7-5-11(2)6-8-13/h5-9H,4H2,1-3H3
InChIKeyPZAQGOMCDFLLIB-UHFFFAOYSA-N
XLogP3.90
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyano-6-methyl-2-(4-methylphenyl)sulfanylpyridine-4-carboxylate?
The IUPAC name of ethyl 3-cyano-6-methyl-2-(4-methylphenyl)sulfanylpyridine-4-carboxylate (CID 2743025) is ethyl 3-cyano-6-methyl-2-(4-methylphenyl)sulfanylpyridine-4-carboxylate.
What is the SMILES notation for ethyl 3-cyano-6-methyl-2-(4-methylphenyl)sulfanylpyridine-4-carboxylate?
The canonical SMILES for ethyl 3-cyano-6-methyl-2-(4-methylphenyl)sulfanylpyridine-4-carboxylate is CCOC(=O)c1cc(C)nc(Sc2ccc(C)cc2)c1C#N.
What is the InChIKey of ethyl 3-cyano-6-methyl-2-(4-methylphenyl)sulfanylpyridine-4-carboxylate?
The InChIKey is PZAQGOMCDFLLIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2S/c1-4-21-17(20)14-9-12(3)19-16(15(14)10-18)22-13-7-5-11(2)6-8-13/h5-9H,4H2,1-3H3.
What are the key properties of ethyl 3-cyano-6-methyl-2-(4-methylphenyl)sulfanylpyridine-4-carboxylate?
ethyl 3-cyano-6-methyl-2-(4-methylphenyl)sulfanylpyridine-4-carboxylate has a molecular weight of 312.39 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyano-6-methyl-2-(4-methylphenyl)sulfanylpyridine-4-carboxylate is sourced from PubChem (CID 2743025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).