2-amino-4-(3-chlorophenyl)-6-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanylpyridine-3,5-dicarbonitrile

C23H17ClN4OS — CID 58739527

IUPAC2-amino-4-(3-chlorophenyl)-6-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanylpyridine-3,5-dicarbonitrile
SMILESCc1ccc(C(=O)CSc2nc(N)c(C#N)c(-c3cccc(Cl)c3)c2C#N)c(C)c1
InChIInChI=1S/C23H17ClN4OS/c1-13-6-7-17(14(2)8-13)20(29)12-30-23-19(11-26)21(18(10-25)22(27)28-23)15-4-3-5-16(24)9-15/h3-9H,12H2,1-2H3,(H2,27,28)
InChIKeyWHAWXOVEHCUOCL-UHFFFAOYSA-N
MW432.94 g/mol
LogP5.32
Rot. Bonds5

About 2-amino-4-(3-chlorophenyl)-6-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanylpyridine-3,5-dicarbonitrile

2-amino-4-(3-chlorophenyl)-6-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanylpyridine-3,5-dicarbonitrile (PubChem CID 58739527) has the molecular formula C23H17ClN4OS and a molecular weight of 432.94 g/mol. Its IUPAC name is 2-amino-4-(3-chlorophenyl)-6-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanylpyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name2-amino-4-(3-chlorophenyl)-6-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanylpyridine-3,5-dicarbonitrile
PubChem CID58739527
Molecular FormulaC23H17ClN4OS
Molecular Weight432.94 g/mol
Exact Mass432.08
IUPAC Name2-amino-4-(3-chlorophenyl)-6-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanylpyridine-3,5-dicarbonitrile
SMILESCc1ccc(C(=O)CSc2nc(N)c(C#N)c(-c3cccc(Cl)c3)c2C#N)c(C)c1
InChIInChI=1S/C23H17ClN4OS/c1-13-6-7-17(14(2)8-13)20(29)12-30-23-19(11-26)21(18(10-25)22(27)28-23)15-4-3-5-16(24)9-15/h3-9H,12H2,1-2H3,(H2,27,28)
InChIKeyWHAWXOVEHCUOCL-UHFFFAOYSA-N
XLogP5.32
TPSA103.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.94
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-amino-4-(3-chlorophenyl)-6-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanylpyridine-3,5-dicarbonitrile
CID 4261834
2-amino-6-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)pyridine-3,5-dicarbonitrile
CID 58740016
ethyl 4-[[6-amino-4-(3-chlorophenyl)-3,5-dicyano-2-pyridinyl]sulfanyl]-3-oxobutanoate
CID 58739543
2-amino-4-(3-chlorophenyl)-6-(2-cyclopropyl-2-oxoethyl)sulfanylpyridine-3,5-dicarbonitrile
CID 58739751
2-amino-6-[2-(3-chloro-5-hydroxyphenyl)-2-oxoethyl]sulfanyl-4-(3-hydroxyphenyl)pyridine-3,5-dicarbonitrile
CID 142055147
2-amino-6-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-(4-methylphenyl)pyridine-3,5-dicarbonitrile
CID 58739635
2-amino-6-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-(3-hydroxyphenyl)pyridine-3,5-dicarbonitrile
CID 58739970
2-amino-4-(4-ethoxyphenyl)-6-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanylpyridine-3,5-dicarbonitrile
CID 2213614
2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanyl]-N-(3-methylphenyl)acetamide
CID 1243855
2-amino-4-(4-chlorophenyl)-6-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]sulfanylpyridine-3,5-dicarbonitrile
CID 58739529
2-amino-4-(4-chlorophenyl)-6-phenacylsulfanylpyridine-3,5-dicarbonitrile
CID 1046975
methyl 2-[[6-amino-3,5-dicyano-4-(3-hydroxyphenyl)-2-pyridinyl]sulfanyl]acetate
CID 58739832

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(3-chlorophenyl)-6-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanylpyridine-3,5-dicarbonitrile?
The IUPAC name of 2-amino-4-(3-chlorophenyl)-6-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanylpyridine-3,5-dicarbonitrile (CID 58739527) is 2-amino-4-(3-chlorophenyl)-6-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanylpyridine-3,5-dicarbonitrile.
What is the SMILES notation for 2-amino-4-(3-chlorophenyl)-6-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanylpyridine-3,5-dicarbonitrile?
The canonical SMILES for 2-amino-4-(3-chlorophenyl)-6-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanylpyridine-3,5-dicarbonitrile is Cc1ccc(C(=O)CSc2nc(N)c(C#N)c(-c3cccc(Cl)c3)c2C#N)c(C)c1.
What is the InChIKey of 2-amino-4-(3-chlorophenyl)-6-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanylpyridine-3,5-dicarbonitrile?
The InChIKey is WHAWXOVEHCUOCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClN4OS/c1-13-6-7-17(14(2)8-13)20(29)12-30-23-19(11-26)21(18(10-25)22(27)28-23)15-4-3-5-16(24)9-15/h3-9H,12H2,1-2H3,(H2,27,28).
What are the key properties of 2-amino-4-(3-chlorophenyl)-6-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanylpyridine-3,5-dicarbonitrile?
2-amino-4-(3-chlorophenyl)-6-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanylpyridine-3,5-dicarbonitrile has a molecular weight of 432.94 g/mol, XLogP of 5.32, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(3-chlorophenyl)-6-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanylpyridine-3,5-dicarbonitrile is sourced from PubChem (CID 58739527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).