6-(4-methoxyphenyl)-2-(pyridin-2-ylmethylsulfanyl)pyridine-3-carbonitrile

C19H15N3OS — CID 3156256

IUPAC6-(4-methoxyphenyl)-2-(pyridin-2-ylmethylsulfanyl)pyridine-3-carbonitrile
SMILESCOc1ccc(-c2ccc(C#N)c(SCc3ccccn3)n2)cc1
InChIInChI=1S/C19H15N3OS/c1-23-17-8-5-14(6-9-17)18-10-7-15(12-20)19(22-18)24-13-16-4-2-3-11-21-16/h2-11H,13H2,1H3
InChIKeyVJQHWIJOHFKBGB-UHFFFAOYSA-N
MW333.42 g/mol
LogP4.32
Rot. Bonds5

About 6-(4-methoxyphenyl)-2-(pyridin-2-ylmethylsulfanyl)pyridine-3-carbonitrile

6-(4-methoxyphenyl)-2-(pyridin-2-ylmethylsulfanyl)pyridine-3-carbonitrile (PubChem CID 3156256) has the molecular formula C19H15N3OS and a molecular weight of 333.42 g/mol. Its IUPAC name is 6-(4-methoxyphenyl)-2-(pyridin-2-ylmethylsulfanyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-(4-methoxyphenyl)-2-(pyridin-2-ylmethylsulfanyl)pyridine-3-carbonitrile
PubChem CID3156256
Molecular FormulaC19H15N3OS
Molecular Weight333.42 g/mol
Exact Mass333.09
IUPAC Name6-(4-methoxyphenyl)-2-(pyridin-2-ylmethylsulfanyl)pyridine-3-carbonitrile
SMILESCOc1ccc(-c2ccc(C#N)c(SCc3ccccn3)n2)cc1
InChIInChI=1S/C19H15N3OS/c1-23-17-8-5-14(6-9-17)18-10-7-15(12-20)19(22-18)24-13-16-4-2-3-11-21-16/h2-11H,13H2,1H3
InChIKeyVJQHWIJOHFKBGB-UHFFFAOYSA-N
XLogP4.32
TPSA58.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.42
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(4-methoxyphenyl)-2-(pyridin-2-ylmethylsulfanyl)pyridine-3-carbonitrile?
The IUPAC name of 6-(4-methoxyphenyl)-2-(pyridin-2-ylmethylsulfanyl)pyridine-3-carbonitrile (CID 3156256) is 6-(4-methoxyphenyl)-2-(pyridin-2-ylmethylsulfanyl)pyridine-3-carbonitrile.
What is the SMILES notation for 6-(4-methoxyphenyl)-2-(pyridin-2-ylmethylsulfanyl)pyridine-3-carbonitrile?
The canonical SMILES for 6-(4-methoxyphenyl)-2-(pyridin-2-ylmethylsulfanyl)pyridine-3-carbonitrile is COc1ccc(-c2ccc(C#N)c(SCc3ccccn3)n2)cc1.
What is the InChIKey of 6-(4-methoxyphenyl)-2-(pyridin-2-ylmethylsulfanyl)pyridine-3-carbonitrile?
The InChIKey is VJQHWIJOHFKBGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3OS/c1-23-17-8-5-14(6-9-17)18-10-7-15(12-20)19(22-18)24-13-16-4-2-3-11-21-16/h2-11H,13H2,1H3.
What are the key properties of 6-(4-methoxyphenyl)-2-(pyridin-2-ylmethylsulfanyl)pyridine-3-carbonitrile?
6-(4-methoxyphenyl)-2-(pyridin-2-ylmethylsulfanyl)pyridine-3-carbonitrile has a molecular weight of 333.42 g/mol, XLogP of 4.32, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methoxyphenyl)-2-(pyridin-2-ylmethylsulfanyl)pyridine-3-carbonitrile is sourced from PubChem (CID 3156256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).