2-amino-4-(4-methoxyphenyl)-6-(2-oxo-2-pyridin-3-ylethyl)sulfanylpyridine-3,5-dicarbonitrile

C21H15N5O2S — CID 58739426

IUPAC2-amino-4-(4-methoxyphenyl)-6-(2-oxo-2-pyridin-3-ylethyl)sulfanylpyridine-3,5-dicarbonitrile
SMILESCOc1ccc(-c2c(C#N)c(N)nc(SCC(=O)c3cccnc3)c2C#N)cc1
InChIInChI=1S/C21H15N5O2S/c1-28-15-6-4-13(5-7-15)19-16(9-22)20(24)26-21(17(19)10-23)29-12-18(27)14-3-2-8-25-11-14/h2-8,11H,12H2,1H3,(H2,24,26)
InChIKeyNOPHZDFOBVAOLH-UHFFFAOYSA-N
MW401.45 g/mol
LogP3.45
Rot. Bonds6

About 2-amino-4-(4-methoxyphenyl)-6-(2-oxo-2-pyridin-3-ylethyl)sulfanylpyridine-3,5-dicarbonitrile

2-amino-4-(4-methoxyphenyl)-6-(2-oxo-2-pyridin-3-ylethyl)sulfanylpyridine-3,5-dicarbonitrile (PubChem CID 58739426) has the molecular formula C21H15N5O2S and a molecular weight of 401.45 g/mol. Its IUPAC name is 2-amino-4-(4-methoxyphenyl)-6-(2-oxo-2-pyridin-3-ylethyl)sulfanylpyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name2-amino-4-(4-methoxyphenyl)-6-(2-oxo-2-pyridin-3-ylethyl)sulfanylpyridine-3,5-dicarbonitrile
PubChem CID58739426
Molecular FormulaC21H15N5O2S
Molecular Weight401.45 g/mol
Exact Mass401.09
IUPAC Name2-amino-4-(4-methoxyphenyl)-6-(2-oxo-2-pyridin-3-ylethyl)sulfanylpyridine-3,5-dicarbonitrile
SMILESCOc1ccc(-c2c(C#N)c(N)nc(SCC(=O)c3cccnc3)c2C#N)cc1
InChIInChI=1S/C21H15N5O2S/c1-28-15-6-4-13(5-7-15)19-16(9-22)20(24)26-21(17(19)10-23)29-12-18(27)14-3-2-8-25-11-14/h2-8,11H,12H2,1H3,(H2,24,26)
InChIKeyNOPHZDFOBVAOLH-UHFFFAOYSA-N
XLogP3.45
TPSA125.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.45
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-amino-4-(4-methoxyphenyl)-6-(2-oxo-2-pyridin-3-ylethyl)sulfanylpyridine-3,5-dicarbonitrile with MolForge

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Related Compounds

2-amino-6-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-(4-methylphenyl)pyridine-3,5-dicarbonitrile
CID 58739635
2-amino-6-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-4-phenylpyridine-3,5-dicarbonitrile
CID 58740095
2-amino-4-(4-methoxyphenyl)-6-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanylpyridine-3,5-dicarbonitrile;ethane
CID 142055219
ethyl 2-[[6-amino-3,5-dicyano-4-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]acetate
CID 659270
2-amino-4-(4-methoxyphenyl)-6-[2-oxo-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethyl]sulfanylpyridine-3,5-dicarbonitrile
CID 58739873
2-amino-4-(4-chlorophenyl)-6-phenacylsulfanylpyridine-3,5-dicarbonitrile
CID 1046975
2-amino-6-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)pyridine-3,5-dicarbonitrile
CID 58740016
2-amino-6-(2-hydroxyethylsulfanyl)-4-(4-methoxyphenyl)pyridine-3,5-dicarbonitrile
CID 11255849
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
2-amino-6-ethylsulfanyl-4-(4-methoxyphenyl)pyridine-3,5-dicarbonitrile
CID 12826099
2-amino-6-[3-(4-chlorophenoxy)-3-methyl-2-oxobutyl]sulfanyl-4-(4-methoxyphenyl)pyridine-3,5-dicarbonitrile
CID 58739843

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(4-methoxyphenyl)-6-(2-oxo-2-pyridin-3-ylethyl)sulfanylpyridine-3,5-dicarbonitrile?
The IUPAC name of 2-amino-4-(4-methoxyphenyl)-6-(2-oxo-2-pyridin-3-ylethyl)sulfanylpyridine-3,5-dicarbonitrile (CID 58739426) is 2-amino-4-(4-methoxyphenyl)-6-(2-oxo-2-pyridin-3-ylethyl)sulfanylpyridine-3,5-dicarbonitrile.
What is the SMILES notation for 2-amino-4-(4-methoxyphenyl)-6-(2-oxo-2-pyridin-3-ylethyl)sulfanylpyridine-3,5-dicarbonitrile?
The canonical SMILES for 2-amino-4-(4-methoxyphenyl)-6-(2-oxo-2-pyridin-3-ylethyl)sulfanylpyridine-3,5-dicarbonitrile is COc1ccc(-c2c(C#N)c(N)nc(SCC(=O)c3cccnc3)c2C#N)cc1.
What is the InChIKey of 2-amino-4-(4-methoxyphenyl)-6-(2-oxo-2-pyridin-3-ylethyl)sulfanylpyridine-3,5-dicarbonitrile?
The InChIKey is NOPHZDFOBVAOLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N5O2S/c1-28-15-6-4-13(5-7-15)19-16(9-22)20(24)26-21(17(19)10-23)29-12-18(27)14-3-2-8-25-11-14/h2-8,11H,12H2,1H3,(H2,24,26).
What are the key properties of 2-amino-4-(4-methoxyphenyl)-6-(2-oxo-2-pyridin-3-ylethyl)sulfanylpyridine-3,5-dicarbonitrile?
2-amino-4-(4-methoxyphenyl)-6-(2-oxo-2-pyridin-3-ylethyl)sulfanylpyridine-3,5-dicarbonitrile has a molecular weight of 401.45 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(4-methoxyphenyl)-6-(2-oxo-2-pyridin-3-ylethyl)sulfanylpyridine-3,5-dicarbonitrile is sourced from PubChem (CID 58739426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).