2-amino-4-ethyl-6-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyridine-3,5-dicarbonitrile

C18H16N4OS — CID 745533

IUPAC2-amino-4-ethyl-6-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyridine-3,5-dicarbonitrile
SMILESCCc1c(C#N)c(N)nc(SCC(=O)c2ccc(C)cc2)c1C#N
InChIInChI=1S/C18H16N4OS/c1-3-13-14(8-19)17(21)22-18(15(13)9-20)24-10-16(23)12-6-4-11(2)5-7-12/h4-7H,3,10H2,1-2H3,(H2,21,22)
InChIKeyKMHAILNWUHLBEA-UHFFFAOYSA-N
MW336.42 g/mol
LogP3.25
Rot. Bonds5

About 2-amino-4-ethyl-6-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyridine-3,5-dicarbonitrile

2-amino-4-ethyl-6-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyridine-3,5-dicarbonitrile (PubChem CID 745533) has the molecular formula C18H16N4OS and a molecular weight of 336.42 g/mol. Its IUPAC name is 2-amino-4-ethyl-6-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name2-amino-4-ethyl-6-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyridine-3,5-dicarbonitrile
PubChem CID745533
Molecular FormulaC18H16N4OS
Molecular Weight336.42 g/mol
Exact Mass336.10
IUPAC Name2-amino-4-ethyl-6-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyridine-3,5-dicarbonitrile
SMILESCCc1c(C#N)c(N)nc(SCC(=O)c2ccc(C)cc2)c1C#N
InChIInChI=1S/C18H16N4OS/c1-3-13-14(8-19)17(21)22-18(15(13)9-20)24-10-16(23)12-6-4-11(2)5-7-12/h4-7H,3,10H2,1-2H3,(H2,21,22)
InChIKeyKMHAILNWUHLBEA-UHFFFAOYSA-N
XLogP3.25
TPSA103.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-ethyl-6-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyridine-3,5-dicarbonitrile?
The IUPAC name of 2-amino-4-ethyl-6-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyridine-3,5-dicarbonitrile (CID 745533) is 2-amino-4-ethyl-6-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyridine-3,5-dicarbonitrile.
What is the SMILES notation for 2-amino-4-ethyl-6-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyridine-3,5-dicarbonitrile?
The canonical SMILES for 2-amino-4-ethyl-6-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyridine-3,5-dicarbonitrile is CCc1c(C#N)c(N)nc(SCC(=O)c2ccc(C)cc2)c1C#N.
What is the InChIKey of 2-amino-4-ethyl-6-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyridine-3,5-dicarbonitrile?
The InChIKey is KMHAILNWUHLBEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4OS/c1-3-13-14(8-19)17(21)22-18(15(13)9-20)24-10-16(23)12-6-4-11(2)5-7-12/h4-7H,3,10H2,1-2H3,(H2,21,22).
What are the key properties of 2-amino-4-ethyl-6-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyridine-3,5-dicarbonitrile?
2-amino-4-ethyl-6-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyridine-3,5-dicarbonitrile has a molecular weight of 336.42 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-ethyl-6-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpyridine-3,5-dicarbonitrile is sourced from PubChem (CID 745533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).