2-amino-4-(4-ethoxyphenyl)-6-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanylpyridine-3,5-dicarbonitrile

C26H24N4O2S — CID 2213614

IUPAC2-amino-4-(4-ethoxyphenyl)-6-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanylpyridine-3,5-dicarbonitrile
SMILESCCOc1ccc(-c2c(C#N)c(N)nc(SCC(=O)c3cc(C)c(C)cc3C)c2C#N)cc1
InChIInChI=1S/C26H24N4O2S/c1-5-32-19-8-6-18(7-9-19)24-21(12-27)25(29)30-26(22(24)13-28)33-14-23(31)20-11-16(3)15(2)10-17(20)4/h6-11H,5,14H2,1-4H3,(H2,29,30)
InChIKeyYUZZWGLOEDVWOW-UHFFFAOYSA-N
MW456.57 g/mol
LogP5.37
Rot. Bonds7

About 2-amino-4-(4-ethoxyphenyl)-6-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanylpyridine-3,5-dicarbonitrile

2-amino-4-(4-ethoxyphenyl)-6-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanylpyridine-3,5-dicarbonitrile (PubChem CID 2213614) has the molecular formula C26H24N4O2S and a molecular weight of 456.57 g/mol. Its IUPAC name is 2-amino-4-(4-ethoxyphenyl)-6-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanylpyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name2-amino-4-(4-ethoxyphenyl)-6-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanylpyridine-3,5-dicarbonitrile
PubChem CID2213614
Molecular FormulaC26H24N4O2S
Molecular Weight456.57 g/mol
Exact Mass456.16
IUPAC Name2-amino-4-(4-ethoxyphenyl)-6-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanylpyridine-3,5-dicarbonitrile
SMILESCCOc1ccc(-c2c(C#N)c(N)nc(SCC(=O)c3cc(C)c(C)cc3C)c2C#N)cc1
InChIInChI=1S/C26H24N4O2S/c1-5-32-19-8-6-18(7-9-19)24-21(12-27)25(29)30-26(22(24)13-28)33-14-23(31)20-11-16(3)15(2)10-17(20)4/h6-11H,5,14H2,1-4H3,(H2,29,30)
InChIKeyYUZZWGLOEDVWOW-UHFFFAOYSA-N
XLogP5.37
TPSA112.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.57
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-amino-4-(4-ethoxyphenyl)-6-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanylpyridine-3,5-dicarbonitrile with MolForge

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Related Compounds

2-amino-6-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)pyridine-3,5-dicarbonitrile
CID 58740016
2-amino-4-(3-chlorophenyl)-6-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanylpyridine-3,5-dicarbonitrile
CID 4261834
2-amino-6-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-(4-methylphenyl)pyridine-3,5-dicarbonitrile
CID 58739635
ethyl 2-[[6-amino-3,5-dicyano-4-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]acetate
CID 659270
2-amino-6-[2-(2,4-dichloro-5-fluorophenyl)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)pyridine-3,5-dicarbonitrile
CID 58739979
2-amino-4-(4-chlorophenyl)-6-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]sulfanylpyridine-3,5-dicarbonitrile
CID 58739529
3,6-diamino-4-(4-ethoxyphenyl)-2-(2,4,5-trimethylbenzoyl)thieno[2,3-b]pyridine-5-carbonitrile
CID 3360132
2-[[6-amino-3,5-dicyano-4-[4-(2-methylpropoxy)phenyl]-2-pyridinyl]sulfanyl]acetamide
CID 143294251
4-(4-methoxyphenyl)-6-methyl-2-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanylpyridine-3-carbonitrile
CID 4017894
2-[[6-amino-3,5-dicyano-4-(3-ethoxy-4-hydroxyphenyl)-2-pyridinyl]sulfanyl]acetamide
CID 135980919
2-amino-4-(3-chlorophenyl)-6-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanylpyridine-3,5-dicarbonitrile
CID 58739527
2-amino-4-(4-methoxyphenyl)-6-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanylpyridine-3,5-dicarbonitrile;ethane
CID 142055219

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(4-ethoxyphenyl)-6-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanylpyridine-3,5-dicarbonitrile?
The IUPAC name of 2-amino-4-(4-ethoxyphenyl)-6-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanylpyridine-3,5-dicarbonitrile (CID 2213614) is 2-amino-4-(4-ethoxyphenyl)-6-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanylpyridine-3,5-dicarbonitrile.
What is the SMILES notation for 2-amino-4-(4-ethoxyphenyl)-6-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanylpyridine-3,5-dicarbonitrile?
The canonical SMILES for 2-amino-4-(4-ethoxyphenyl)-6-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanylpyridine-3,5-dicarbonitrile is CCOc1ccc(-c2c(C#N)c(N)nc(SCC(=O)c3cc(C)c(C)cc3C)c2C#N)cc1.
What is the InChIKey of 2-amino-4-(4-ethoxyphenyl)-6-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanylpyridine-3,5-dicarbonitrile?
The InChIKey is YUZZWGLOEDVWOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O2S/c1-5-32-19-8-6-18(7-9-19)24-21(12-27)25(29)30-26(22(24)13-28)33-14-23(31)20-11-16(3)15(2)10-17(20)4/h6-11H,5,14H2,1-4H3,(H2,29,30).
What are the key properties of 2-amino-4-(4-ethoxyphenyl)-6-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanylpyridine-3,5-dicarbonitrile?
2-amino-4-(4-ethoxyphenyl)-6-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanylpyridine-3,5-dicarbonitrile has a molecular weight of 456.57 g/mol, XLogP of 5.37, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(4-ethoxyphenyl)-6-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanylpyridine-3,5-dicarbonitrile is sourced from PubChem (CID 2213614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).