2-chloro-4-[4-(2-hydroxypropoxy)phenyl]-6-(pyridin-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile;ethane

C24H23ClN4O2S — CID 176710005

IUPAC2-chloro-4-[4-(2-hydroxypropoxy)phenyl]-6-(pyridin-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile;ethane
SMILESCC.CC(O)COc1ccc(-c2c(C#N)c(Cl)nc(SCc3cccnc3)c2C#N)cc1
InChIInChI=1S/C22H17ClN4O2S.C2H6/c1-14(28)12-29-17-6-4-16(5-7-17)20-18(9-24)21(23)27-22(19(20)10-25)30-13-15-3-2-8-26-11-15;1-2/h2-8,11,14,28H,12-13H2,1H3;1-2H3
InChIKeyQQIFQJVLJXLQEI-UHFFFAOYSA-N
MW466.99 g/mol
LogP5.62
Rot. Bonds7

About 2-chloro-4-[4-(2-hydroxypropoxy)phenyl]-6-(pyridin-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile;ethane

2-chloro-4-[4-(2-hydroxypropoxy)phenyl]-6-(pyridin-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile;ethane (PubChem CID 176710005) has the molecular formula C24H23ClN4O2S and a molecular weight of 466.99 g/mol. Its IUPAC name is 2-chloro-4-[4-(2-hydroxypropoxy)phenyl]-6-(pyridin-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile;ethane.

Molecular Properties

Compound Name2-chloro-4-[4-(2-hydroxypropoxy)phenyl]-6-(pyridin-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile;ethane
PubChem CID176710005
Molecular FormulaC24H23ClN4O2S
Molecular Weight466.99 g/mol
Exact Mass466.12
IUPAC Name2-chloro-4-[4-(2-hydroxypropoxy)phenyl]-6-(pyridin-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile;ethane
SMILESCC.CC(O)COc1ccc(-c2c(C#N)c(Cl)nc(SCc3cccnc3)c2C#N)cc1
InChIInChI=1S/C22H17ClN4O2S.C2H6/c1-14(28)12-29-17-6-4-16(5-7-17)20-18(9-24)21(23)27-22(19(20)10-25)30-13-15-3-2-8-26-11-15;1-2/h2-8,11,14,28H,12-13H2,1H3;1-2H3
InChIKeyQQIFQJVLJXLQEI-UHFFFAOYSA-N
XLogP5.62
TPSA102.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.99
LogP ≤ 55.62
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-chloro-6-[(3-cyanophenyl)methylsulfanyl]-4-[4-(2-hydroxyethoxy)phenyl]pyridine-3,5-dicarbonitrile
CID 88983227
2-benzylsulfanyl-6-chloro-4-phenylpyridine-3,5-dicarbonitrile
CID 87084371
[4-[3,5-dicyano-2-(methylamino)-6-(pyridin-3-ylmethylsulfanyl)-4-pyridinyl]phenyl] hypofluorite
CID 176709684
2-amino-4-[5-(1-methoxypropan-2-yloxy)-2-pyridinyl]-6-(pyridin-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile
CID 176709835
2-amino-4-[5-[(2S)-1-methoxypropan-2-yl]oxy-2-pyridinyl]-6-(pyridin-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile
CID 176709856
2-amino-6-benzylsulfanyl-4-[4-(2-hydroxyethoxy)phenyl]pyridine-3,5-dicarbonitrile
CID 176710171
N-[4-[3,5-dicyano-2-(2-methylpropylamino)-6-(pyridin-3-ylmethylsulfanyl)-4-pyridinyl]phenyl]acetamide
CID 58670195
2-amino-6-benzylsulfanyl-4-[4-(2-methoxyethoxy)phenyl]pyridine-3,5-dicarbonitrile
CID 176710001
2-(difluoromethyl)-4-[5-(2-methoxyethoxy)-2-pyridinyl]-6-(pyridin-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile
CID 176709715
2-amino-6-benzylsulfanyl-4-[4-[2-(dimethylamino)ethoxy]phenyl]pyridine-3,5-dicarbonitrile
CID 68706205
2-amino-4-[4-(2-methoxyethoxy)phenyl]-6-[(1S)-1-pyridin-3-ylethyl]sulfanylpyridine-3,5-dicarbonitrile
CID 169151836
2-[[6-amino-3,5-dicyano-4-[4-(2-methylpropoxy)phenyl]-2-pyridinyl]sulfanyl]acetamide
CID 143294251

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[4-(2-hydroxypropoxy)phenyl]-6-(pyridin-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile;ethane?
The IUPAC name of 2-chloro-4-[4-(2-hydroxypropoxy)phenyl]-6-(pyridin-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile;ethane (CID 176710005) is 2-chloro-4-[4-(2-hydroxypropoxy)phenyl]-6-(pyridin-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile;ethane.
What is the SMILES notation for 2-chloro-4-[4-(2-hydroxypropoxy)phenyl]-6-(pyridin-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile;ethane?
The canonical SMILES for 2-chloro-4-[4-(2-hydroxypropoxy)phenyl]-6-(pyridin-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile;ethane is CC.CC(O)COc1ccc(-c2c(C#N)c(Cl)nc(SCc3cccnc3)c2C#N)cc1.
What is the InChIKey of 2-chloro-4-[4-(2-hydroxypropoxy)phenyl]-6-(pyridin-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile;ethane?
The InChIKey is QQIFQJVLJXLQEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN4O2S.C2H6/c1-14(28)12-29-17-6-4-16(5-7-17)20-18(9-24)21(23)27-22(19(20)10-25)30-13-15-3-2-8-26-11-15;1-2/h2-8,11,14,28H,12-13H2,1H3;1-2H3.
What are the key properties of 2-chloro-4-[4-(2-hydroxypropoxy)phenyl]-6-(pyridin-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile;ethane?
2-chloro-4-[4-(2-hydroxypropoxy)phenyl]-6-(pyridin-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile;ethane has a molecular weight of 466.99 g/mol, XLogP of 5.62, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[4-(2-hydroxypropoxy)phenyl]-6-(pyridin-3-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile;ethane is sourced from PubChem (CID 176710005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).