2-amino-6-(2-hydroxyethylsulfanyl)-4-(4-hydroxy-3-methoxyphenyl)pyridine-3,5-dicarbonitrile

C16H14N4O3S — CID 135980988

IUPAC2-amino-6-(2-hydroxyethylsulfanyl)-4-(4-hydroxy-3-methoxyphenyl)pyridine-3,5-dicarbonitrile
SMILESCOc1cc(-c2c(C#N)c(N)nc(SCCO)c2C#N)ccc1O
InChIInChI=1S/C16H14N4O3S/c1-23-13-6-9(2-3-12(13)22)14-10(7-17)15(19)20-16(11(14)8-18)24-5-4-21/h2-3,6,21-22H,4-5H2,1H3,(H2,19,20)
InChIKeyMLMOHQRDIKDGBQ-UHFFFAOYSA-N
MW342.38 g/mol
LogP1.87
Rot. Bonds5

About 2-amino-6-(2-hydroxyethylsulfanyl)-4-(4-hydroxy-3-methoxyphenyl)pyridine-3,5-dicarbonitrile

2-amino-6-(2-hydroxyethylsulfanyl)-4-(4-hydroxy-3-methoxyphenyl)pyridine-3,5-dicarbonitrile (PubChem CID 135980988) has the molecular formula C16H14N4O3S and a molecular weight of 342.38 g/mol. Its IUPAC name is 2-amino-6-(2-hydroxyethylsulfanyl)-4-(4-hydroxy-3-methoxyphenyl)pyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name2-amino-6-(2-hydroxyethylsulfanyl)-4-(4-hydroxy-3-methoxyphenyl)pyridine-3,5-dicarbonitrile
PubChem CID135980988
Molecular FormulaC16H14N4O3S
Molecular Weight342.38 g/mol
Exact Mass342.08
IUPAC Name2-amino-6-(2-hydroxyethylsulfanyl)-4-(4-hydroxy-3-methoxyphenyl)pyridine-3,5-dicarbonitrile
SMILESCOc1cc(-c2c(C#N)c(N)nc(SCCO)c2C#N)ccc1O
InChIInChI=1S/C16H14N4O3S/c1-23-13-6-9(2-3-12(13)22)14-10(7-17)15(19)20-16(11(14)8-18)24-5-4-21/h2-3,6,21-22H,4-5H2,1H3,(H2,19,20)
InChIKeyMLMOHQRDIKDGBQ-UHFFFAOYSA-N
XLogP1.87
TPSA136.18 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.38
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-(2-hydroxyethylsulfanyl)-4-(4-hydroxy-3-methoxyphenyl)pyridine-3,5-dicarbonitrile?
The IUPAC name of 2-amino-6-(2-hydroxyethylsulfanyl)-4-(4-hydroxy-3-methoxyphenyl)pyridine-3,5-dicarbonitrile (CID 135980988) is 2-amino-6-(2-hydroxyethylsulfanyl)-4-(4-hydroxy-3-methoxyphenyl)pyridine-3,5-dicarbonitrile.
What is the SMILES notation for 2-amino-6-(2-hydroxyethylsulfanyl)-4-(4-hydroxy-3-methoxyphenyl)pyridine-3,5-dicarbonitrile?
The canonical SMILES for 2-amino-6-(2-hydroxyethylsulfanyl)-4-(4-hydroxy-3-methoxyphenyl)pyridine-3,5-dicarbonitrile is COc1cc(-c2c(C#N)c(N)nc(SCCO)c2C#N)ccc1O.
What is the InChIKey of 2-amino-6-(2-hydroxyethylsulfanyl)-4-(4-hydroxy-3-methoxyphenyl)pyridine-3,5-dicarbonitrile?
The InChIKey is MLMOHQRDIKDGBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O3S/c1-23-13-6-9(2-3-12(13)22)14-10(7-17)15(19)20-16(11(14)8-18)24-5-4-21/h2-3,6,21-22H,4-5H2,1H3,(H2,19,20).
What are the key properties of 2-amino-6-(2-hydroxyethylsulfanyl)-4-(4-hydroxy-3-methoxyphenyl)pyridine-3,5-dicarbonitrile?
2-amino-6-(2-hydroxyethylsulfanyl)-4-(4-hydroxy-3-methoxyphenyl)pyridine-3,5-dicarbonitrile has a molecular weight of 342.38 g/mol, XLogP of 1.87, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-(2-hydroxyethylsulfanyl)-4-(4-hydroxy-3-methoxyphenyl)pyridine-3,5-dicarbonitrile is sourced from PubChem (CID 135980988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).