2-(cyclohexylmethylsulfanyl)-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile

C26H26N2OS — CID 3131140

IUPAC2-(cyclohexylmethylsulfanyl)-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile
SMILESCOc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCC3CCCCC3)n2)cc1
InChIInChI=1S/C26H26N2OS/c1-29-22-14-12-21(13-15-22)25-16-23(20-10-6-3-7-11-20)24(17-27)26(28-25)30-18-19-8-4-2-5-9-19/h3,6-7,10-16,19H,2,4-5,8-9,18H2,1H3
InChIKeyXQBIDRFAIUYQIK-UHFFFAOYSA-N
MW414.57 g/mol
LogP6.97
Rot. Bonds6

About 2-(cyclohexylmethylsulfanyl)-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile

2-(cyclohexylmethylsulfanyl)-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile (PubChem CID 3131140) has the molecular formula C26H26N2OS and a molecular weight of 414.57 g/mol. Its IUPAC name is 2-(cyclohexylmethylsulfanyl)-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-(cyclohexylmethylsulfanyl)-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile
PubChem CID3131140
Molecular FormulaC26H26N2OS
Molecular Weight414.57 g/mol
Exact Mass414.18
IUPAC Name2-(cyclohexylmethylsulfanyl)-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile
SMILESCOc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCC3CCCCC3)n2)cc1
InChIInChI=1S/C26H26N2OS/c1-29-22-14-12-21(13-15-22)25-16-23(20-10-6-3-7-11-20)24(17-27)26(28-25)30-18-19-8-4-2-5-9-19/h3,6-7,10-16,19H,2,4-5,8-9,18H2,1H3
InChIKeyXQBIDRFAIUYQIK-UHFFFAOYSA-N
XLogP6.97
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.57
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[4-[[3-cyano-6-(4-methoxyphenyl)-4-phenyl-2-pyridinyl]sulfanylmethyl]phenyl]methylsulfanyl]-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile
CID 3165607
2-(benzylsulfanylmethylsulfanyl)-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile
CID 3330687
2-[(4-fluorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-6-phenylpyridine-3-carbonitrile
CID 3329563
2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile
CID 87047555
2-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)-6-phenylpyridine-3-carbonitrile
CID 99934570
4,6-bis(4-methoxyphenyl)-2-phenylpyridine-3-carbonitrile
CID 12575125
2-(cyanomethylsulfanyl)-6-(4-methylphenyl)-4-phenylpyridine-3-carbonitrile
CID 3125152
2-[3-(4-tert-butylphenyl)sulfanyl-2-hydroxypropyl]sulfanyl-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile
CID 3354094
2-[[3-cyano-6-(4-methylphenyl)-4-phenyl-2-pyridinyl]sulfanyl]-N,N-dicyclohexylacetamide
CID 3128542
2-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(1-phenylethyl)acetamide
CID 2793102
2-(2-hydroxy-3-phenylmethoxypropyl)sulfanyl-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile
CID 3352499
3-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(4-fluorophenyl)propanamide
CID 23746064

Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexylmethylsulfanyl)-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile?
The IUPAC name of 2-(cyclohexylmethylsulfanyl)-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile (CID 3131140) is 2-(cyclohexylmethylsulfanyl)-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile.
What is the SMILES notation for 2-(cyclohexylmethylsulfanyl)-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile?
The canonical SMILES for 2-(cyclohexylmethylsulfanyl)-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile is COc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCC3CCCCC3)n2)cc1.
What is the InChIKey of 2-(cyclohexylmethylsulfanyl)-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile?
The InChIKey is XQBIDRFAIUYQIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2OS/c1-29-22-14-12-21(13-15-22)25-16-23(20-10-6-3-7-11-20)24(17-27)26(28-25)30-18-19-8-4-2-5-9-19/h3,6-7,10-16,19H,2,4-5,8-9,18H2,1H3.
What are the key properties of 2-(cyclohexylmethylsulfanyl)-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile?
2-(cyclohexylmethylsulfanyl)-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile has a molecular weight of 414.57 g/mol, XLogP of 6.97, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexylmethylsulfanyl)-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile is sourced from PubChem (CID 3131140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).