3-(2-methyl-3-pyridinyl)-2-(4-methylsulfanylphenyl)-3-oxopropanenitrile

C16H14N2OS — CID 18183261

IUPAC3-(2-methyl-3-pyridinyl)-2-(4-methylsulfanylphenyl)-3-oxopropanenitrile
SMILESCSc1ccc(C(C#N)C(=O)c2cccnc2C)cc1
InChIInChI=1S/C16H14N2OS/c1-11-14(4-3-9-18-11)16(19)15(10-17)12-5-7-13(20-2)8-6-12/h3-9,15H,1-2H3
InChIKeyNREPARUGGHIZNF-UHFFFAOYSA-N
MW282.37 g/mol
LogP3.60
Rot. Bonds4

About 3-(2-methyl-3-pyridinyl)-2-(4-methylsulfanylphenyl)-3-oxopropanenitrile

3-(2-methyl-3-pyridinyl)-2-(4-methylsulfanylphenyl)-3-oxopropanenitrile (PubChem CID 18183261) has the molecular formula C16H14N2OS and a molecular weight of 282.37 g/mol. Its IUPAC name is 3-(2-methyl-3-pyridinyl)-2-(4-methylsulfanylphenyl)-3-oxopropanenitrile.

Molecular Properties

Compound Name3-(2-methyl-3-pyridinyl)-2-(4-methylsulfanylphenyl)-3-oxopropanenitrile
PubChem CID18183261
Molecular FormulaC16H14N2OS
Molecular Weight282.37 g/mol
Exact Mass282.08
IUPAC Name3-(2-methyl-3-pyridinyl)-2-(4-methylsulfanylphenyl)-3-oxopropanenitrile
SMILESCSc1ccc(C(C#N)C(=O)c2cccnc2C)cc1
InChIInChI=1S/C16H14N2OS/c1-11-14(4-3-9-18-11)16(19)15(10-17)12-5-7-13(20-2)8-6-12/h3-9,15H,1-2H3
InChIKeyNREPARUGGHIZNF-UHFFFAOYSA-N
XLogP3.60
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-3-pyridinyl)-2-(4-methylsulfanylphenyl)-3-oxopropanenitrile?
The IUPAC name of 3-(2-methyl-3-pyridinyl)-2-(4-methylsulfanylphenyl)-3-oxopropanenitrile (CID 18183261) is 3-(2-methyl-3-pyridinyl)-2-(4-methylsulfanylphenyl)-3-oxopropanenitrile.
What is the SMILES notation for 3-(2-methyl-3-pyridinyl)-2-(4-methylsulfanylphenyl)-3-oxopropanenitrile?
The canonical SMILES for 3-(2-methyl-3-pyridinyl)-2-(4-methylsulfanylphenyl)-3-oxopropanenitrile is CSc1ccc(C(C#N)C(=O)c2cccnc2C)cc1.
What is the InChIKey of 3-(2-methyl-3-pyridinyl)-2-(4-methylsulfanylphenyl)-3-oxopropanenitrile?
The InChIKey is NREPARUGGHIZNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2OS/c1-11-14(4-3-9-18-11)16(19)15(10-17)12-5-7-13(20-2)8-6-12/h3-9,15H,1-2H3.
What are the key properties of 3-(2-methyl-3-pyridinyl)-2-(4-methylsulfanylphenyl)-3-oxopropanenitrile?
3-(2-methyl-3-pyridinyl)-2-(4-methylsulfanylphenyl)-3-oxopropanenitrile has a molecular weight of 282.37 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-3-pyridinyl)-2-(4-methylsulfanylphenyl)-3-oxopropanenitrile is sourced from PubChem (CID 18183261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).