2-amino-6-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-4-ethylpyridine-3,5-dicarbonitrile

C19H18N4OS — CID 1049791

IUPAC2-amino-6-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-4-ethylpyridine-3,5-dicarbonitrile
SMILESCCc1c(C#N)c(N)nc(SCC(=O)c2ccc(C)cc2C)c1C#N
InChIInChI=1S/C19H18N4OS/c1-4-13-15(8-20)18(22)23-19(16(13)9-21)25-10-17(24)14-6-5-11(2)7-12(14)3/h5-7H,4,10H2,1-3H3,(H2,22,23)
InChIKeyWOABMGZAIIESDU-UHFFFAOYSA-N
MW350.45 g/mol
LogP3.56
Rot. Bonds5

About 2-amino-6-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-4-ethylpyridine-3,5-dicarbonitrile

2-amino-6-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-4-ethylpyridine-3,5-dicarbonitrile (PubChem CID 1049791) has the molecular formula C19H18N4OS and a molecular weight of 350.45 g/mol. Its IUPAC name is 2-amino-6-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-4-ethylpyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name2-amino-6-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-4-ethylpyridine-3,5-dicarbonitrile
PubChem CID1049791
Molecular FormulaC19H18N4OS
Molecular Weight350.45 g/mol
Exact Mass350.12
IUPAC Name2-amino-6-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-4-ethylpyridine-3,5-dicarbonitrile
SMILESCCc1c(C#N)c(N)nc(SCC(=O)c2ccc(C)cc2C)c1C#N
InChIInChI=1S/C19H18N4OS/c1-4-13-15(8-20)18(22)23-19(16(13)9-21)25-10-17(24)14-6-5-11(2)7-12(14)3/h5-7H,4,10H2,1-3H3,(H2,22,23)
InChIKeyWOABMGZAIIESDU-UHFFFAOYSA-N
XLogP3.56
TPSA103.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.45
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-4-ethylpyridine-3,5-dicarbonitrile?
The IUPAC name of 2-amino-6-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-4-ethylpyridine-3,5-dicarbonitrile (CID 1049791) is 2-amino-6-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-4-ethylpyridine-3,5-dicarbonitrile.
What is the SMILES notation for 2-amino-6-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-4-ethylpyridine-3,5-dicarbonitrile?
The canonical SMILES for 2-amino-6-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-4-ethylpyridine-3,5-dicarbonitrile is CCc1c(C#N)c(N)nc(SCC(=O)c2ccc(C)cc2C)c1C#N.
What is the InChIKey of 2-amino-6-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-4-ethylpyridine-3,5-dicarbonitrile?
The InChIKey is WOABMGZAIIESDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4OS/c1-4-13-15(8-20)18(22)23-19(16(13)9-21)25-10-17(24)14-6-5-11(2)7-12(14)3/h5-7H,4,10H2,1-3H3,(H2,22,23).
What are the key properties of 2-amino-6-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-4-ethylpyridine-3,5-dicarbonitrile?
2-amino-6-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-4-ethylpyridine-3,5-dicarbonitrile has a molecular weight of 350.45 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-4-ethylpyridine-3,5-dicarbonitrile is sourced from PubChem (CID 1049791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).