4,6-bis[2-(4-methylphenyl)ethenyl]-2-methylsulfanylpyridine-3-carbonitrile

C25H22N2S — CID 2767492

IUPAC4,6-bis[2-(4-methylphenyl)ethenyl]-2-methylsulfanylpyridine-3-carbonitrile
SMILESCSc1nc(C=Cc2ccc(C)cc2)cc(C=Cc2ccc(C)cc2)c1C#N
InChIInChI=1S/C25H22N2S/c1-18-4-8-20(9-5-18)12-14-22-16-23(27-25(28-3)24(22)17-26)15-13-21-10-6-19(2)7-11-21/h4-16H,1-3H3
InChIKeyMOTXHPYFLWAMIF-UHFFFAOYSA-N
MW382.53 g/mol
LogP6.63
Rot. Bonds5

About 4,6-bis[2-(4-methylphenyl)ethenyl]-2-methylsulfanylpyridine-3-carbonitrile

4,6-bis[2-(4-methylphenyl)ethenyl]-2-methylsulfanylpyridine-3-carbonitrile (PubChem CID 2767492) has the molecular formula C25H22N2S and a molecular weight of 382.53 g/mol. Its IUPAC name is 4,6-bis[2-(4-methylphenyl)ethenyl]-2-methylsulfanylpyridine-3-carbonitrile.

Molecular Properties

Compound Name4,6-bis[2-(4-methylphenyl)ethenyl]-2-methylsulfanylpyridine-3-carbonitrile
PubChem CID2767492
Molecular FormulaC25H22N2S
Molecular Weight382.53 g/mol
Exact Mass382.15
IUPAC Name4,6-bis[2-(4-methylphenyl)ethenyl]-2-methylsulfanylpyridine-3-carbonitrile
SMILESCSc1nc(C=Cc2ccc(C)cc2)cc(C=Cc2ccc(C)cc2)c1C#N
InChIInChI=1S/C25H22N2S/c1-18-4-8-20(9-5-18)12-14-22-16-23(27-25(28-3)24(22)17-26)15-13-21-10-6-19(2)7-11-21/h4-16H,1-3H3
InChIKeyMOTXHPYFLWAMIF-UHFFFAOYSA-N
XLogP6.63
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.53
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,6-bis[2-(4-methylphenyl)ethenyl]-2-methylsulfanylpyridine-3-carbonitrile?
The IUPAC name of 4,6-bis[2-(4-methylphenyl)ethenyl]-2-methylsulfanylpyridine-3-carbonitrile (CID 2767492) is 4,6-bis[2-(4-methylphenyl)ethenyl]-2-methylsulfanylpyridine-3-carbonitrile.
What is the SMILES notation for 4,6-bis[2-(4-methylphenyl)ethenyl]-2-methylsulfanylpyridine-3-carbonitrile?
The canonical SMILES for 4,6-bis[2-(4-methylphenyl)ethenyl]-2-methylsulfanylpyridine-3-carbonitrile is CSc1nc(C=Cc2ccc(C)cc2)cc(C=Cc2ccc(C)cc2)c1C#N.
What is the InChIKey of 4,6-bis[2-(4-methylphenyl)ethenyl]-2-methylsulfanylpyridine-3-carbonitrile?
The InChIKey is MOTXHPYFLWAMIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2S/c1-18-4-8-20(9-5-18)12-14-22-16-23(27-25(28-3)24(22)17-26)15-13-21-10-6-19(2)7-11-21/h4-16H,1-3H3.
What are the key properties of 4,6-bis[2-(4-methylphenyl)ethenyl]-2-methylsulfanylpyridine-3-carbonitrile?
4,6-bis[2-(4-methylphenyl)ethenyl]-2-methylsulfanylpyridine-3-carbonitrile has a molecular weight of 382.53 g/mol, XLogP of 6.63, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-bis[2-(4-methylphenyl)ethenyl]-2-methylsulfanylpyridine-3-carbonitrile is sourced from PubChem (CID 2767492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).