2-(3-benzylsulfinyl-2-hydroxypropyl)sulfanyl-6-(4-methylphenyl)-4-phenylpyridine-3-carbonitrile

C29H26N2O2S2 — CID 3346993

IUPAC2-(3-benzylsulfinyl-2-hydroxypropyl)sulfanyl-6-(4-methylphenyl)-4-phenylpyridine-3-carbonitrile
SMILESCc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCC(O)CS(=O)Cc3ccccc3)n2)cc1
InChIInChI=1S/C29H26N2O2S2/c1-21-12-14-24(15-13-21)28-16-26(23-10-6-3-7-11-23)27(17-30)29(31-28)34-18-25(32)20-35(33)19-22-8-4-2-5-9-22/h2-16,25,32H,18-20H2,1H3
InChIKeyVFSIQDIGAKMPHB-UHFFFAOYSA-N
MW498.67 g/mol
LogP6.00
Rot. Bonds9

About 2-(3-benzylsulfinyl-2-hydroxypropyl)sulfanyl-6-(4-methylphenyl)-4-phenylpyridine-3-carbonitrile

2-(3-benzylsulfinyl-2-hydroxypropyl)sulfanyl-6-(4-methylphenyl)-4-phenylpyridine-3-carbonitrile (PubChem CID 3346993) has the molecular formula C29H26N2O2S2 and a molecular weight of 498.67 g/mol. Its IUPAC name is 2-(3-benzylsulfinyl-2-hydroxypropyl)sulfanyl-6-(4-methylphenyl)-4-phenylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-(3-benzylsulfinyl-2-hydroxypropyl)sulfanyl-6-(4-methylphenyl)-4-phenylpyridine-3-carbonitrile
PubChem CID3346993
Molecular FormulaC29H26N2O2S2
Molecular Weight498.67 g/mol
Exact Mass498.14
IUPAC Name2-(3-benzylsulfinyl-2-hydroxypropyl)sulfanyl-6-(4-methylphenyl)-4-phenylpyridine-3-carbonitrile
SMILESCc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCC(O)CS(=O)Cc3ccccc3)n2)cc1
InChIInChI=1S/C29H26N2O2S2/c1-21-12-14-24(15-13-21)28-16-26(23-10-6-3-7-11-23)27(17-30)29(31-28)34-18-25(32)20-35(33)19-22-8-4-2-5-9-22/h2-16,25,32H,18-20H2,1H3
InChIKeyVFSIQDIGAKMPHB-UHFFFAOYSA-N
XLogP6.00
TPSA73.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.67
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(Ethylsulfanyl)-4,6-diphenylnicotinonitrile
CID 1731287
2-{[3-(Benzylsulfonyl)-2-hydroxypropyl]thio}-4,6-diphenylnicotinonitrile
CID 2942329
2-[(3-Cyano-4,6-diphenyl-2-pyridinyl)thio]-3-methylbutanoic acid
CID 3120415
2-((3-Cyano-4,6-diphenylpyridin-2-yl)thio)acetic acid
CID 753550
3-(3-Cyano-4,6-diphenyl-pyridin-2-ylsulfanyl)-propionic acid
CID 1132561
2-(Methylsulfonyl)-4,6-diphenylnicotinonitrile
CID 893661
2-{[2-(Benzylsulfonyl)ethyl]thio}-4,6-dimethylnicotinonitrile
CID 893857
2-{[3-(Benzylsulfonyl)-2-hydroxypropyl]thio}-4,6-dimethylnicotinonitrile
CID 2942820
2-({3-[(4-Chlorophenyl)methanesulfonyl]-2-hydroxypropyl}sulfanyl)-4,6-diphenylpyridine-3-carbonitrile
CID 3343656
2-{[3-(Benzylsulfonyl)-2-hydroxypropyl]thio}-5,6,7,8-tetrahydro-3-quinolinecarbonitrile
CID 2942338
2-[3-(4-Tert-butylphenyl)sulfonyl-2-hydroxypropyl]sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 2942761
Ethyl 2-{[3-cyano-6-(2,4-dimethylphenyl)-4-phenylpyridin-2-YL]sulfanyl}acetate
CID 4332309

Frequently Asked Questions

What is the IUPAC name of 2-(3-benzylsulfinyl-2-hydroxypropyl)sulfanyl-6-(4-methylphenyl)-4-phenylpyridine-3-carbonitrile?
The IUPAC name of 2-(3-benzylsulfinyl-2-hydroxypropyl)sulfanyl-6-(4-methylphenyl)-4-phenylpyridine-3-carbonitrile (CID 3346993) is 2-(3-benzylsulfinyl-2-hydroxypropyl)sulfanyl-6-(4-methylphenyl)-4-phenylpyridine-3-carbonitrile.
What is the SMILES notation for 2-(3-benzylsulfinyl-2-hydroxypropyl)sulfanyl-6-(4-methylphenyl)-4-phenylpyridine-3-carbonitrile?
The canonical SMILES for 2-(3-benzylsulfinyl-2-hydroxypropyl)sulfanyl-6-(4-methylphenyl)-4-phenylpyridine-3-carbonitrile is Cc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCC(O)CS(=O)Cc3ccccc3)n2)cc1.
What is the InChIKey of 2-(3-benzylsulfinyl-2-hydroxypropyl)sulfanyl-6-(4-methylphenyl)-4-phenylpyridine-3-carbonitrile?
The InChIKey is VFSIQDIGAKMPHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N2O2S2/c1-21-12-14-24(15-13-21)28-16-26(23-10-6-3-7-11-23)27(17-30)29(31-28)34-18-25(32)20-35(33)19-22-8-4-2-5-9-22/h2-16,25,32H,18-20H2,1H3.
What are the key properties of 2-(3-benzylsulfinyl-2-hydroxypropyl)sulfanyl-6-(4-methylphenyl)-4-phenylpyridine-3-carbonitrile?
2-(3-benzylsulfinyl-2-hydroxypropyl)sulfanyl-6-(4-methylphenyl)-4-phenylpyridine-3-carbonitrile has a molecular weight of 498.67 g/mol, XLogP of 6.00, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzylsulfinyl-2-hydroxypropyl)sulfanyl-6-(4-methylphenyl)-4-phenylpyridine-3-carbonitrile is sourced from PubChem (CID 3346993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).