2-amino-6-[2-(3-bromophenyl)-2-oxoethyl]sulfanyl-4-(4-chlorophenyl)pyridine-3,5-dicarbonitrile

C21H12BrClN4OS — CID 58739776

IUPAC2-amino-6-[2-(3-bromophenyl)-2-oxoethyl]sulfanyl-4-(4-chlorophenyl)pyridine-3,5-dicarbonitrile
SMILESN#Cc1c(N)nc(SCC(=O)c2cccc(Br)c2)c(C#N)c1-c1ccc(Cl)cc1
InChIInChI=1S/C21H12BrClN4OS/c22-14-3-1-2-13(8-14)18(28)11-29-21-17(10-25)19(16(9-24)20(26)27-21)12-4-6-15(23)7-5-12/h1-8H,11H2,(H2,26,27)
InChIKeyQDEPDYYTJUZBEM-UHFFFAOYSA-N
MW483.78 g/mol
LogP5.47
Rot. Bonds5

About 2-amino-6-[2-(3-bromophenyl)-2-oxoethyl]sulfanyl-4-(4-chlorophenyl)pyridine-3,5-dicarbonitrile

2-amino-6-[2-(3-bromophenyl)-2-oxoethyl]sulfanyl-4-(4-chlorophenyl)pyridine-3,5-dicarbonitrile (PubChem CID 58739776) has the molecular formula C21H12BrClN4OS and a molecular weight of 483.78 g/mol. Its IUPAC name is 2-amino-6-[2-(3-bromophenyl)-2-oxoethyl]sulfanyl-4-(4-chlorophenyl)pyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name2-amino-6-[2-(3-bromophenyl)-2-oxoethyl]sulfanyl-4-(4-chlorophenyl)pyridine-3,5-dicarbonitrile
PubChem CID58739776
Molecular FormulaC21H12BrClN4OS
Molecular Weight483.78 g/mol
Exact Mass481.96
IUPAC Name2-amino-6-[2-(3-bromophenyl)-2-oxoethyl]sulfanyl-4-(4-chlorophenyl)pyridine-3,5-dicarbonitrile
SMILESN#Cc1c(N)nc(SCC(=O)c2cccc(Br)c2)c(C#N)c1-c1ccc(Cl)cc1
InChIInChI=1S/C21H12BrClN4OS/c22-14-3-1-2-13(8-14)18(28)11-29-21-17(10-25)19(16(9-24)20(26)27-21)12-4-6-15(23)7-5-12/h1-8H,11H2,(H2,26,27)
InChIKeyQDEPDYYTJUZBEM-UHFFFAOYSA-N
XLogP5.47
TPSA103.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.78
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-amino-4-(4-chlorophenyl)-6-phenacylsulfanylpyridine-3,5-dicarbonitrile
CID 1046975
2-amino-6-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-4-phenylpyridine-3,5-dicarbonitrile
CID 58740095
2-amino-6-[2-(3-chloro-5-hydroxyphenyl)-2-oxoethyl]sulfanyl-4-(3-hydroxyphenyl)pyridine-3,5-dicarbonitrile
CID 142055147
2-amino-4-(4-chlorophenyl)-6-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]sulfanylpyridine-3,5-dicarbonitrile
CID 58739529
2-amino-4-(4-methoxyphenyl)-6-(2-oxo-2-pyridin-3-ylethyl)sulfanylpyridine-3,5-dicarbonitrile
CID 58739426
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-(3-chlorophenyl)-6-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]sulfanylpyridine-3,5-dicarbonitrile
CID 4261834
2-amino-4-(4-bromophenyl)-6-(2-hydroxyethylsulfanyl)pyridine-3,5-dicarbonitrile
CID 28622154
2-amino-4-(3-chlorophenyl)-6-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanylpyridine-3,5-dicarbonitrile
CID 58739527
2-amino-4-(4-methoxyphenyl)-6-[2-oxo-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)ethyl]sulfanylpyridine-3,5-dicarbonitrile
CID 58739873
2-amino-4-(4-chlorophenyl)-6-(2-hydroxypropylsulfanyl)pyridine-3,5-dicarbonitrile
CID 58739701

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[2-(3-bromophenyl)-2-oxoethyl]sulfanyl-4-(4-chlorophenyl)pyridine-3,5-dicarbonitrile?
The IUPAC name of 2-amino-6-[2-(3-bromophenyl)-2-oxoethyl]sulfanyl-4-(4-chlorophenyl)pyridine-3,5-dicarbonitrile (CID 58739776) is 2-amino-6-[2-(3-bromophenyl)-2-oxoethyl]sulfanyl-4-(4-chlorophenyl)pyridine-3,5-dicarbonitrile.
What is the SMILES notation for 2-amino-6-[2-(3-bromophenyl)-2-oxoethyl]sulfanyl-4-(4-chlorophenyl)pyridine-3,5-dicarbonitrile?
The canonical SMILES for 2-amino-6-[2-(3-bromophenyl)-2-oxoethyl]sulfanyl-4-(4-chlorophenyl)pyridine-3,5-dicarbonitrile is N#Cc1c(N)nc(SCC(=O)c2cccc(Br)c2)c(C#N)c1-c1ccc(Cl)cc1.
What is the InChIKey of 2-amino-6-[2-(3-bromophenyl)-2-oxoethyl]sulfanyl-4-(4-chlorophenyl)pyridine-3,5-dicarbonitrile?
The InChIKey is QDEPDYYTJUZBEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12BrClN4OS/c22-14-3-1-2-13(8-14)18(28)11-29-21-17(10-25)19(16(9-24)20(26)27-21)12-4-6-15(23)7-5-12/h1-8H,11H2,(H2,26,27).
What are the key properties of 2-amino-6-[2-(3-bromophenyl)-2-oxoethyl]sulfanyl-4-(4-chlorophenyl)pyridine-3,5-dicarbonitrile?
2-amino-6-[2-(3-bromophenyl)-2-oxoethyl]sulfanyl-4-(4-chlorophenyl)pyridine-3,5-dicarbonitrile has a molecular weight of 483.78 g/mol, XLogP of 5.47, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[2-(3-bromophenyl)-2-oxoethyl]sulfanyl-4-(4-chlorophenyl)pyridine-3,5-dicarbonitrile is sourced from PubChem (CID 58739776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).