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

C27H22N2OS2 — CID 3330687

IUPAC2-(benzylsulfanylmethylsulfanyl)-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile
SMILESCOc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCSCc3ccccc3)n2)cc1
InChIInChI=1S/C27H22N2OS2/c1-30-23-14-12-22(13-15-23)26-16-24(21-10-6-3-7-11-21)25(17-28)27(29-26)32-19-31-18-20-8-4-2-5-9-20/h2-16H,18-19H2,1H3
InChIKeySCQWGAYWTZTUDH-UHFFFAOYSA-N
MW454.62 g/mol
LogP7.28
Rot. Bonds8

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

2-(benzylsulfanylmethylsulfanyl)-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile (PubChem CID 3330687) has the molecular formula C27H22N2OS2 and a molecular weight of 454.62 g/mol. Its IUPAC name is 2-(benzylsulfanylmethylsulfanyl)-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-(benzylsulfanylmethylsulfanyl)-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile
PubChem CID3330687
Molecular FormulaC27H22N2OS2
Molecular Weight454.62 g/mol
Exact Mass454.12
IUPAC Name2-(benzylsulfanylmethylsulfanyl)-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile
SMILESCOc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCSCc3ccccc3)n2)cc1
InChIInChI=1S/C27H22N2OS2/c1-30-23-14-12-22(13-15-23)26-16-24(21-10-6-3-7-11-21)25(17-28)27(29-26)32-19-31-18-20-8-4-2-5-9-20/h2-16H,18-19H2,1H3
InChIKeySCQWGAYWTZTUDH-UHFFFAOYSA-N
XLogP7.28
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.62
LogP ≤ 57.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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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-[(4-fluorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-6-phenylpyridine-3-carbonitrile
CID 3329563
2-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-6-phenylpyridine-3-carbonitrile
CID 1475700
2-benzylsulfanyl-6-(4-bromophenyl)-4-phenylpyridine-3-carbonitrile
CID 3125938
2-(2-hydroxy-3-phenylmethoxypropyl)sulfanyl-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile
CID 3352499
2-(cyclohexylmethylsulfanyl)-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile
CID 3131140
2-[[4-[[5-cyano-4-(4-methoxyphenyl)-6-(4-methylphenyl)-2-pyridinyl]sulfanylmethyl]phenyl]methylsulfanyl]-4-(4-methoxyphenyl)-6-(4-methylphenyl)pyridine-3-carbonitrile
CID 3165592
6-(4-bromophenyl)-2-(methylsulfanylmethylsulfanyl)-4-phenylpyridine-3-carbonitrile
CID 3326274
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-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(1-phenylethyl)acetamide
CID 2793102

Frequently Asked Questions

What is the IUPAC name of 2-(benzylsulfanylmethylsulfanyl)-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile?
The IUPAC name of 2-(benzylsulfanylmethylsulfanyl)-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile (CID 3330687) is 2-(benzylsulfanylmethylsulfanyl)-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile.
What is the SMILES notation for 2-(benzylsulfanylmethylsulfanyl)-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile?
The canonical SMILES for 2-(benzylsulfanylmethylsulfanyl)-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile is COc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCSCc3ccccc3)n2)cc1.
What is the InChIKey of 2-(benzylsulfanylmethylsulfanyl)-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile?
The InChIKey is SCQWGAYWTZTUDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N2OS2/c1-30-23-14-12-22(13-15-23)26-16-24(21-10-6-3-7-11-21)25(17-28)27(29-26)32-19-31-18-20-8-4-2-5-9-20/h2-16H,18-19H2,1H3.
What are the key properties of 2-(benzylsulfanylmethylsulfanyl)-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile?
2-(benzylsulfanylmethylsulfanyl)-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile has a molecular weight of 454.62 g/mol, XLogP of 7.28, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylsulfanylmethylsulfanyl)-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile is sourced from PubChem (CID 3330687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).