2-(benzylsulfinylmethylsulfanyl)-6-(4-methylphenyl)-4-phenylpyridine-3-carbonitrile

C27H22N2OS2 — CID 3322471

IUPAC2-(benzylsulfinylmethylsulfanyl)-6-(4-methylphenyl)-4-phenylpyridine-3-carbonitrile
SMILESCc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCS(=O)Cc3ccccc3)n2)cc1
InChIInChI=1S/C27H22N2OS2/c1-20-12-14-23(15-13-20)26-16-24(22-10-6-3-7-11-22)25(17-28)27(29-26)31-19-32(30)18-21-8-4-2-5-9-21/h2-16H,18-19H2,1H3
InChIKeyHKRUWCKPCYOERA-UHFFFAOYSA-N
MW454.62 g/mol
LogP6.59
Rot. Bonds7

About 2-(benzylsulfinylmethylsulfanyl)-6-(4-methylphenyl)-4-phenylpyridine-3-carbonitrile

2-(benzylsulfinylmethylsulfanyl)-6-(4-methylphenyl)-4-phenylpyridine-3-carbonitrile (PubChem CID 3322471) has the molecular formula C27H22N2OS2 and a molecular weight of 454.62 g/mol. Its IUPAC name is 2-(benzylsulfinylmethylsulfanyl)-6-(4-methylphenyl)-4-phenylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-(benzylsulfinylmethylsulfanyl)-6-(4-methylphenyl)-4-phenylpyridine-3-carbonitrile
PubChem CID3322471
Molecular FormulaC27H22N2OS2
Molecular Weight454.62 g/mol
Exact Mass454.12
IUPAC Name2-(benzylsulfinylmethylsulfanyl)-6-(4-methylphenyl)-4-phenylpyridine-3-carbonitrile
SMILESCc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCS(=O)Cc3ccccc3)n2)cc1
InChIInChI=1S/C27H22N2OS2/c1-20-12-14-23(15-13-20)26-16-24(22-10-6-3-7-11-22)25(17-28)27(29-26)31-19-32(30)18-21-8-4-2-5-9-21/h2-16H,18-19H2,1H3
InChIKeyHKRUWCKPCYOERA-UHFFFAOYSA-N
XLogP6.59
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.62
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(benzylsulfinylmethylsulfanyl)-6-(4-methylphenyl)-4-phenylpyridine-3-carbonitrile?
The IUPAC name of 2-(benzylsulfinylmethylsulfanyl)-6-(4-methylphenyl)-4-phenylpyridine-3-carbonitrile (CID 3322471) is 2-(benzylsulfinylmethylsulfanyl)-6-(4-methylphenyl)-4-phenylpyridine-3-carbonitrile.
What is the SMILES notation for 2-(benzylsulfinylmethylsulfanyl)-6-(4-methylphenyl)-4-phenylpyridine-3-carbonitrile?
The canonical SMILES for 2-(benzylsulfinylmethylsulfanyl)-6-(4-methylphenyl)-4-phenylpyridine-3-carbonitrile is Cc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCS(=O)Cc3ccccc3)n2)cc1.
What is the InChIKey of 2-(benzylsulfinylmethylsulfanyl)-6-(4-methylphenyl)-4-phenylpyridine-3-carbonitrile?
The InChIKey is HKRUWCKPCYOERA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N2OS2/c1-20-12-14-23(15-13-20)26-16-24(22-10-6-3-7-11-22)25(17-28)27(29-26)31-19-32(30)18-21-8-4-2-5-9-21/h2-16H,18-19H2,1H3.
What are the key properties of 2-(benzylsulfinylmethylsulfanyl)-6-(4-methylphenyl)-4-phenylpyridine-3-carbonitrile?
2-(benzylsulfinylmethylsulfanyl)-6-(4-methylphenyl)-4-phenylpyridine-3-carbonitrile has a molecular weight of 454.62 g/mol, XLogP of 6.59, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylsulfinylmethylsulfanyl)-6-(4-methylphenyl)-4-phenylpyridine-3-carbonitrile is sourced from PubChem (CID 3322471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).