2-amino-4-(3-chlorophenyl)-6-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanylpyridine-3,5-dicarbonitrile

C24H19ClN4OS — CID 4261834

IUPAC2-amino-4-(3-chlorophenyl)-6-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanylpyridine-3,5-dicarbonitrile
SMILESCc1cc(C)c(C(=O)CSc2nc(N)c(C#N)c(-c3cccc(Cl)c3)c2C#N)cc1C
InChIInChI=1S/C24H19ClN4OS/c1-13-7-15(3)18(8-14(13)2)21(30)12-31-24-20(11-27)22(19(10-26)23(28)29-24)16-5-4-6-17(25)9-16/h4-9H,12H2,1-3H3,(H2,28,29)
InChIKeySYSWHZNZNWBMBQ-UHFFFAOYSA-N
MW446.96 g/mol
LogP5.63
Rot. Bonds5

About 2-amino-4-(3-chlorophenyl)-6-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanylpyridine-3,5-dicarbonitrile

2-amino-4-(3-chlorophenyl)-6-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanylpyridine-3,5-dicarbonitrile (PubChem CID 4261834) has the molecular formula C24H19ClN4OS and a molecular weight of 446.96 g/mol. Its IUPAC name is 2-amino-4-(3-chlorophenyl)-6-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanylpyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name2-amino-4-(3-chlorophenyl)-6-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanylpyridine-3,5-dicarbonitrile
PubChem CID4261834
Molecular FormulaC24H19ClN4OS
Molecular Weight446.96 g/mol
Exact Mass446.10
IUPAC Name2-amino-4-(3-chlorophenyl)-6-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanylpyridine-3,5-dicarbonitrile
SMILESCc1cc(C)c(C(=O)CSc2nc(N)c(C#N)c(-c3cccc(Cl)c3)c2C#N)cc1C
InChIInChI=1S/C24H19ClN4OS/c1-13-7-15(3)18(8-14(13)2)21(30)12-31-24-20(11-27)22(19(10-26)23(28)29-24)16-5-4-6-17(25)9-16/h4-9H,12H2,1-3H3,(H2,28,29)
InChIKeySYSWHZNZNWBMBQ-UHFFFAOYSA-N
XLogP5.63
TPSA103.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.96
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-amino-4-(3-chlorophenyl)-6-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanylpyridine-3,5-dicarbonitrile
CID 58739527
2-amino-4-(4-ethoxyphenyl)-6-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanylpyridine-3,5-dicarbonitrile
CID 2213614
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-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)pyridine-3,5-dicarbonitrile
CID 58740016
2-amino-6-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-(3-hydroxyphenyl)pyridine-3,5-dicarbonitrile
CID 58739970
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
2-amino-6-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-4-phenylpyridine-3,5-dicarbonitrile
CID 58740095
2-amino-6-[2-(3-bromophenyl)-2-oxoethyl]sulfanyl-4-(4-chlorophenyl)pyridine-3,5-dicarbonitrile
CID 58739776

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(3-chlorophenyl)-6-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanylpyridine-3,5-dicarbonitrile?
The IUPAC name of 2-amino-4-(3-chlorophenyl)-6-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanylpyridine-3,5-dicarbonitrile (CID 4261834) is 2-amino-4-(3-chlorophenyl)-6-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanylpyridine-3,5-dicarbonitrile.
What is the SMILES notation for 2-amino-4-(3-chlorophenyl)-6-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanylpyridine-3,5-dicarbonitrile?
The canonical SMILES for 2-amino-4-(3-chlorophenyl)-6-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanylpyridine-3,5-dicarbonitrile is Cc1cc(C)c(C(=O)CSc2nc(N)c(C#N)c(-c3cccc(Cl)c3)c2C#N)cc1C.
What is the InChIKey of 2-amino-4-(3-chlorophenyl)-6-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanylpyridine-3,5-dicarbonitrile?
The InChIKey is SYSWHZNZNWBMBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN4OS/c1-13-7-15(3)18(8-14(13)2)21(30)12-31-24-20(11-27)22(19(10-26)23(28)29-24)16-5-4-6-17(25)9-16/h4-9H,12H2,1-3H3,(H2,28,29).
What are the key properties of 2-amino-4-(3-chlorophenyl)-6-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanylpyridine-3,5-dicarbonitrile?
2-amino-4-(3-chlorophenyl)-6-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanylpyridine-3,5-dicarbonitrile has a molecular weight of 446.96 g/mol, XLogP of 5.63, 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-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanylpyridine-3,5-dicarbonitrile is sourced from PubChem (CID 4261834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).