2-[(2,6-dichlorophenyl)methylsulfanyl]-6-(4-ethoxyphenyl)-4-phenylpyridine-3-carbonitrile

C27H20Cl2N2OS — CID 3135084

IUPAC2-[(2,6-dichlorophenyl)methylsulfanyl]-6-(4-ethoxyphenyl)-4-phenylpyridine-3-carbonitrile
SMILESCCOc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCc3c(Cl)cccc3Cl)n2)cc1
InChIInChI=1S/C27H20Cl2N2OS/c1-2-32-20-13-11-19(12-14-20)26-15-21(18-7-4-3-5-8-18)22(16-30)27(31-26)33-17-23-24(28)9-6-10-25(23)29/h3-15H,2,17H2,1H3
InChIKeyOJFXLBVXHKJBFD-UHFFFAOYSA-N
MW491.44 g/mol
LogP8.29
Rot. Bonds7

About 2-[(2,6-dichlorophenyl)methylsulfanyl]-6-(4-ethoxyphenyl)-4-phenylpyridine-3-carbonitrile

2-[(2,6-dichlorophenyl)methylsulfanyl]-6-(4-ethoxyphenyl)-4-phenylpyridine-3-carbonitrile (PubChem CID 3135084) has the molecular formula C27H20Cl2N2OS and a molecular weight of 491.44 g/mol. Its IUPAC name is 2-[(2,6-dichlorophenyl)methylsulfanyl]-6-(4-ethoxyphenyl)-4-phenylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[(2,6-dichlorophenyl)methylsulfanyl]-6-(4-ethoxyphenyl)-4-phenylpyridine-3-carbonitrile
PubChem CID3135084
Molecular FormulaC27H20Cl2N2OS
Molecular Weight491.44 g/mol
Exact Mass490.07
IUPAC Name2-[(2,6-dichlorophenyl)methylsulfanyl]-6-(4-ethoxyphenyl)-4-phenylpyridine-3-carbonitrile
SMILESCCOc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCc3c(Cl)cccc3Cl)n2)cc1
InChIInChI=1S/C27H20Cl2N2OS/c1-2-32-20-13-11-19(12-14-20)26-15-21(18-7-4-3-5-8-18)22(16-30)27(31-26)33-17-23-24(28)9-6-10-25(23)29/h3-15H,2,17H2,1H3
InChIKeyOJFXLBVXHKJBFD-UHFFFAOYSA-N
XLogP8.29
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.44
LogP ≤ 58.29
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
(4-ethylphenyl) 2-[[3-cyano-6-(4-ethoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]acetate
CID 3165351
(4-nitrophenyl) 2-[[3-cyano-6-(4-ethoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]acetate
CID 3125950
2-[(4-fluorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-6-phenylpyridine-3-carbonitrile
CID 3329563
2-amino-4-(2-chlorophenyl)-6-(4-ethoxyphenyl)pyridine-3-carbonitrile
CID 5259033
2-(benzylsulfanylmethylsulfanyl)-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile
CID 3330687
2-[[3-cyano-6-(4-ethoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 3125947
ethyl 4-[[2-[[3-cyano-6-(4-ethoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl]acetyl]amino]benzoate
CID 3166823
2-(cyanomethylsulfanyl)-6-(4-methylphenyl)-4-phenylpyridine-3-carbonitrile
CID 3125152
2-benzylsulfanyl-6-(4-bromophenyl)-4-phenylpyridine-3-carbonitrile
CID 3125938
2-[(2,4-dichlorophenyl)methylsulfanyl]-6-(4-ethoxyphenyl)-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 4301963
2-[3-(4-tert-butylphenoxy)-2-hydroxypropyl]sulfanyl-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile
CID 3352624

Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dichlorophenyl)methylsulfanyl]-6-(4-ethoxyphenyl)-4-phenylpyridine-3-carbonitrile?
The IUPAC name of 2-[(2,6-dichlorophenyl)methylsulfanyl]-6-(4-ethoxyphenyl)-4-phenylpyridine-3-carbonitrile (CID 3135084) is 2-[(2,6-dichlorophenyl)methylsulfanyl]-6-(4-ethoxyphenyl)-4-phenylpyridine-3-carbonitrile.
What is the SMILES notation for 2-[(2,6-dichlorophenyl)methylsulfanyl]-6-(4-ethoxyphenyl)-4-phenylpyridine-3-carbonitrile?
The canonical SMILES for 2-[(2,6-dichlorophenyl)methylsulfanyl]-6-(4-ethoxyphenyl)-4-phenylpyridine-3-carbonitrile is CCOc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCc3c(Cl)cccc3Cl)n2)cc1.
What is the InChIKey of 2-[(2,6-dichlorophenyl)methylsulfanyl]-6-(4-ethoxyphenyl)-4-phenylpyridine-3-carbonitrile?
The InChIKey is OJFXLBVXHKJBFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20Cl2N2OS/c1-2-32-20-13-11-19(12-14-20)26-15-21(18-7-4-3-5-8-18)22(16-30)27(31-26)33-17-23-24(28)9-6-10-25(23)29/h3-15H,2,17H2,1H3.
What are the key properties of 2-[(2,6-dichlorophenyl)methylsulfanyl]-6-(4-ethoxyphenyl)-4-phenylpyridine-3-carbonitrile?
2-[(2,6-dichlorophenyl)methylsulfanyl]-6-(4-ethoxyphenyl)-4-phenylpyridine-3-carbonitrile has a molecular weight of 491.44 g/mol, XLogP of 8.29, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dichlorophenyl)methylsulfanyl]-6-(4-ethoxyphenyl)-4-phenylpyridine-3-carbonitrile is sourced from PubChem (CID 3135084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).