2-chloro-6-[(3-cyanophenyl)methylsulfanyl]-4-[4-(2-hydroxyethoxy)phenyl]pyridine-3,5-dicarbonitrile

C23H15ClN4O2S — CID 88983227

IUPAC2-chloro-6-[(3-cyanophenyl)methylsulfanyl]-4-[4-(2-hydroxyethoxy)phenyl]pyridine-3,5-dicarbonitrile
SMILESN#Cc1cccc(CSc2nc(Cl)c(C#N)c(-c3ccc(OCCO)cc3)c2C#N)c1
InChIInChI=1S/C23H15ClN4O2S/c24-22-19(12-26)21(17-4-6-18(7-5-17)30-9-8-29)20(13-27)23(28-22)31-14-16-3-1-2-15(10-16)11-25/h1-7,10,29H,8-9,14H2
InChIKeyVTSSATJXTJLDJX-UHFFFAOYSA-N
MW446.92 g/mol
LogP4.68
Rot. Bonds7

About 2-chloro-6-[(3-cyanophenyl)methylsulfanyl]-4-[4-(2-hydroxyethoxy)phenyl]pyridine-3,5-dicarbonitrile

2-chloro-6-[(3-cyanophenyl)methylsulfanyl]-4-[4-(2-hydroxyethoxy)phenyl]pyridine-3,5-dicarbonitrile (PubChem CID 88983227) has the molecular formula C23H15ClN4O2S and a molecular weight of 446.92 g/mol. Its IUPAC name is 2-chloro-6-[(3-cyanophenyl)methylsulfanyl]-4-[4-(2-hydroxyethoxy)phenyl]pyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name2-chloro-6-[(3-cyanophenyl)methylsulfanyl]-4-[4-(2-hydroxyethoxy)phenyl]pyridine-3,5-dicarbonitrile
PubChem CID88983227
Molecular FormulaC23H15ClN4O2S
Molecular Weight446.92 g/mol
Exact Mass446.06
IUPAC Name2-chloro-6-[(3-cyanophenyl)methylsulfanyl]-4-[4-(2-hydroxyethoxy)phenyl]pyridine-3,5-dicarbonitrile
SMILESN#Cc1cccc(CSc2nc(Cl)c(C#N)c(-c3ccc(OCCO)cc3)c2C#N)c1
InChIInChI=1S/C23H15ClN4O2S/c24-22-19(12-26)21(17-4-6-18(7-5-17)30-9-8-29)20(13-27)23(28-22)31-14-16-3-1-2-15(10-16)11-25/h1-7,10,29H,8-9,14H2
InChIKeyVTSSATJXTJLDJX-UHFFFAOYSA-N
XLogP4.68
TPSA113.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.92
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-amino-6-benzylsulfanyl-4-[4-(2-hydroxyethoxy)phenyl]pyridine-3,5-dicarbonitrile
CID 176710171
2-benzylsulfanyl-6-chloro-4-phenylpyridine-3,5-dicarbonitrile
CID 87084371
3-[[6-amino-3,5-dicyano-4-[4-(2-hydroxyethoxy)phenyl]-2-pyridinyl]sulfanylmethyl]-N-ethylbenzamide
CID 66631266
2-chloro-4-[4-(2-hydroxypropoxy)phenyl]-6-(pyridin-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile;ethane
CID 176710005
2-amino-6-benzylsulfanyl-4-[4-(2-methoxyethoxy)phenyl]pyridine-3,5-dicarbonitrile
CID 176710001
2-chloro-4-[4-(2-hydroxyethoxy)phenyl]-6-methoxypyridine-3,5-dicarbonitrile
CID 86654213
2-amino-6-benzylsulfanyl-4-[4-[2-(dimethylamino)ethoxy]phenyl]pyridine-3,5-dicarbonitrile
CID 68706205
2-amino-6-[(2-chloro-1,3-thiazol-4-yl)methylsulfanyl]-4-[4-(2-hydroxyethoxy)phenyl]pyridine-3,5-dicarbonitrile
CID 24830466
2-amino-6-(2-cyanoethylsulfanyl)-4-[4-(2-hydroxyethoxy)phenyl]pyridine-3,5-dicarbonitrile
CID 169151815
2-amino-4-[4-(2-hydroxyethoxy)phenyl]-6-(1H-indol-4-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile
CID 169151780
2-[(3-cyanophenyl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile
CID 40552199
3-amino-6-[(3-carbamoylphenyl)methylsulfanyl]-5-cyano-4-[4-(2-hydroxyethoxy)phenyl]-1,2-dimethyl-3H-pyrrolo[2,3-b]pyridine-2-carboxylic acid
CID 66672233

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[(3-cyanophenyl)methylsulfanyl]-4-[4-(2-hydroxyethoxy)phenyl]pyridine-3,5-dicarbonitrile?
The IUPAC name of 2-chloro-6-[(3-cyanophenyl)methylsulfanyl]-4-[4-(2-hydroxyethoxy)phenyl]pyridine-3,5-dicarbonitrile (CID 88983227) is 2-chloro-6-[(3-cyanophenyl)methylsulfanyl]-4-[4-(2-hydroxyethoxy)phenyl]pyridine-3,5-dicarbonitrile.
What is the SMILES notation for 2-chloro-6-[(3-cyanophenyl)methylsulfanyl]-4-[4-(2-hydroxyethoxy)phenyl]pyridine-3,5-dicarbonitrile?
The canonical SMILES for 2-chloro-6-[(3-cyanophenyl)methylsulfanyl]-4-[4-(2-hydroxyethoxy)phenyl]pyridine-3,5-dicarbonitrile is N#Cc1cccc(CSc2nc(Cl)c(C#N)c(-c3ccc(OCCO)cc3)c2C#N)c1.
What is the InChIKey of 2-chloro-6-[(3-cyanophenyl)methylsulfanyl]-4-[4-(2-hydroxyethoxy)phenyl]pyridine-3,5-dicarbonitrile?
The InChIKey is VTSSATJXTJLDJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClN4O2S/c24-22-19(12-26)21(17-4-6-18(7-5-17)30-9-8-29)20(13-27)23(28-22)31-14-16-3-1-2-15(10-16)11-25/h1-7,10,29H,8-9,14H2.
What are the key properties of 2-chloro-6-[(3-cyanophenyl)methylsulfanyl]-4-[4-(2-hydroxyethoxy)phenyl]pyridine-3,5-dicarbonitrile?
2-chloro-6-[(3-cyanophenyl)methylsulfanyl]-4-[4-(2-hydroxyethoxy)phenyl]pyridine-3,5-dicarbonitrile has a molecular weight of 446.92 g/mol, XLogP of 4.68, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[(3-cyanophenyl)methylsulfanyl]-4-[4-(2-hydroxyethoxy)phenyl]pyridine-3,5-dicarbonitrile is sourced from PubChem (CID 88983227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).