2-(2-hydroxy-3-phenylmethoxypropyl)sulfanyl-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile

C29H26N2O3S — CID 3352499

IUPAC2-(2-hydroxy-3-phenylmethoxypropyl)sulfanyl-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile
SMILESCOc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCC(O)COCc3ccccc3)n2)cc1
InChIInChI=1S/C29H26N2O3S/c1-33-25-14-12-23(13-15-25)28-16-26(22-10-6-3-7-11-22)27(17-30)29(31-28)35-20-24(32)19-34-18-21-8-4-2-5-9-21/h2-16,24,32H,18-20H2,1H3
InChIKeyUZKLUGLUOUSZJG-UHFFFAOYSA-N
MW482.61 g/mol
LogP5.97
Rot. Bonds10

About 2-(2-hydroxy-3-phenylmethoxypropyl)sulfanyl-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile

2-(2-hydroxy-3-phenylmethoxypropyl)sulfanyl-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile (PubChem CID 3352499) has the molecular formula C29H26N2O3S and a molecular weight of 482.61 g/mol. Its IUPAC name is 2-(2-hydroxy-3-phenylmethoxypropyl)sulfanyl-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-(2-hydroxy-3-phenylmethoxypropyl)sulfanyl-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile
PubChem CID3352499
Molecular FormulaC29H26N2O3S
Molecular Weight482.61 g/mol
Exact Mass482.17
IUPAC Name2-(2-hydroxy-3-phenylmethoxypropyl)sulfanyl-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile
SMILESCOc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCC(O)COCc3ccccc3)n2)cc1
InChIInChI=1S/C29H26N2O3S/c1-33-25-14-12-23(13-15-25)28-16-26(22-10-6-3-7-11-22)27(17-30)29(31-28)35-20-24(32)19-34-18-21-8-4-2-5-9-21/h2-16,24,32H,18-20H2,1H3
InChIKeyUZKLUGLUOUSZJG-UHFFFAOYSA-N
XLogP5.97
TPSA75.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.61
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]sulfanyl-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile
CID 3352624
2-[3-(4-tert-butylphenyl)sulfanyl-2-hydroxypropyl]sulfanyl-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile
CID 3354094
2-[3-(4-chloroanilino)-2-hydroxypropyl]sulfanyl-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile
CID 3354217
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-[(2S)-2-hydroxy-3-[(3-methoxyphenyl)methoxy]propyl]sulfanyl-4,6-dimethylpyridine-3-carbonitrile
CID 31575908
2-(3-benzylsulfonyl-2-hydroxypropyl)sulfanyl-6-(4-methylphenyl)-4-phenylpyridine-3-carbonitrile
CID 3346994
2-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-(1-phenylethyl)acetamide
CID 2793102
2-(cyclohexylmethylsulfanyl)-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile
CID 3131140
2-[(2S)-2-hydroxy-3-morpholin-4-ylpropyl]sulfanyl-4-(4-methylphenyl)-6-phenylpyridine-3-carbonitrile
CID 1040571
6-(4-bromophenyl)-2-(3-butylsulfanyl-2-hydroxypropyl)sulfanyl-4-phenylpyridine-3-carbonitrile
CID 3348807

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxy-3-phenylmethoxypropyl)sulfanyl-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile?
The IUPAC name of 2-(2-hydroxy-3-phenylmethoxypropyl)sulfanyl-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile (CID 3352499) is 2-(2-hydroxy-3-phenylmethoxypropyl)sulfanyl-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile.
What is the SMILES notation for 2-(2-hydroxy-3-phenylmethoxypropyl)sulfanyl-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile?
The canonical SMILES for 2-(2-hydroxy-3-phenylmethoxypropyl)sulfanyl-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile is COc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCC(O)COCc3ccccc3)n2)cc1.
What is the InChIKey of 2-(2-hydroxy-3-phenylmethoxypropyl)sulfanyl-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile?
The InChIKey is UZKLUGLUOUSZJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N2O3S/c1-33-25-14-12-23(13-15-25)28-16-26(22-10-6-3-7-11-22)27(17-30)29(31-28)35-20-24(32)19-34-18-21-8-4-2-5-9-21/h2-16,24,32H,18-20H2,1H3.
What are the key properties of 2-(2-hydroxy-3-phenylmethoxypropyl)sulfanyl-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile?
2-(2-hydroxy-3-phenylmethoxypropyl)sulfanyl-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile has a molecular weight of 482.61 g/mol, XLogP of 5.97, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxy-3-phenylmethoxypropyl)sulfanyl-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile is sourced from PubChem (CID 3352499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).