2-amino-4-(4-chlorophenyl)-6-phenacylsulfanylpyridine-3,5-dicarbonitrile

C21H13ClN4OS — CID 1046975

IUPAC2-amino-4-(4-chlorophenyl)-6-phenacylsulfanylpyridine-3,5-dicarbonitrile
SMILESN#Cc1c(N)nc(SCC(=O)c2ccccc2)c(C#N)c1-c1ccc(Cl)cc1
InChIInChI=1S/C21H13ClN4OS/c22-15-8-6-14(7-9-15)19-16(10-23)20(25)26-21(17(19)11-24)28-12-18(27)13-4-2-1-3-5-13/h1-9H,12H2,(H2,25,26)
InChIKeyYVRCRZSPSOWQQE-UHFFFAOYSA-N
MW404.88 g/mol
LogP4.70
Rot. Bonds5

About 2-amino-4-(4-chlorophenyl)-6-phenacylsulfanylpyridine-3,5-dicarbonitrile

2-amino-4-(4-chlorophenyl)-6-phenacylsulfanylpyridine-3,5-dicarbonitrile (PubChem CID 1046975) has the molecular formula C21H13ClN4OS and a molecular weight of 404.88 g/mol. Its IUPAC name is 2-amino-4-(4-chlorophenyl)-6-phenacylsulfanylpyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name2-amino-4-(4-chlorophenyl)-6-phenacylsulfanylpyridine-3,5-dicarbonitrile
PubChem CID1046975
Molecular FormulaC21H13ClN4OS
Molecular Weight404.88 g/mol
Exact Mass404.05
IUPAC Name2-amino-4-(4-chlorophenyl)-6-phenacylsulfanylpyridine-3,5-dicarbonitrile
SMILESN#Cc1c(N)nc(SCC(=O)c2ccccc2)c(C#N)c1-c1ccc(Cl)cc1
InChIInChI=1S/C21H13ClN4OS/c22-15-8-6-14(7-9-15)19-16(10-23)20(25)26-21(17(19)11-24)28-12-18(27)13-4-2-1-3-5-13/h1-9H,12H2,(H2,25,26)
InChIKeyYVRCRZSPSOWQQE-UHFFFAOYSA-N
XLogP4.70
TPSA103.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.88
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-amino-6-[2-(3-bromophenyl)-2-oxoethyl]sulfanyl-4-(4-chlorophenyl)pyridine-3,5-dicarbonitrile
CID 58739776
2-amino-6-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-4-phenylpyridine-3,5-dicarbonitrile
CID 58740095
2-amino-6-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-4-(4-methylphenyl)pyridine-3,5-dicarbonitrile
CID 58739635
2-amino-4-ethyl-6-phenacylsulfanylpyridine-3,5-dicarbonitrile
CID 780926
2-amino-4-(4-methoxyphenyl)-6-(2-oxo-2-pyridin-3-ylethyl)sulfanylpyridine-3,5-dicarbonitrile
CID 58739426
2-amino-6-[2-(3-chloro-5-hydroxyphenyl)-2-oxoethyl]sulfanyl-4-(3-hydroxyphenyl)pyridine-3,5-dicarbonitrile
CID 142055147
2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanyl]-N-phenylacetamide
CID 1285620
2-amino-4-(4-chlorophenyl)-6-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]sulfanylpyridine-3,5-dicarbonitrile
CID 58739529
benzyl 2-[(6-amino-3,5-dicyano-4-phenyl-2-pyridinyl)sulfanyl]acetate
CID 1076770
2-amino-6-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-(3-hydroxyphenyl)pyridine-3,5-dicarbonitrile
CID 58739970
2-amino-4-(4-methoxyphenyl)-6-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]sulfanylpyridine-3,5-dicarbonitrile;ethane
CID 142055219
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-4-(4-chlorophenyl)-6-phenacylsulfanylpyridine-3,5-dicarbonitrile?
The IUPAC name of 2-amino-4-(4-chlorophenyl)-6-phenacylsulfanylpyridine-3,5-dicarbonitrile (CID 1046975) is 2-amino-4-(4-chlorophenyl)-6-phenacylsulfanylpyridine-3,5-dicarbonitrile.
What is the SMILES notation for 2-amino-4-(4-chlorophenyl)-6-phenacylsulfanylpyridine-3,5-dicarbonitrile?
The canonical SMILES for 2-amino-4-(4-chlorophenyl)-6-phenacylsulfanylpyridine-3,5-dicarbonitrile is N#Cc1c(N)nc(SCC(=O)c2ccccc2)c(C#N)c1-c1ccc(Cl)cc1.
What is the InChIKey of 2-amino-4-(4-chlorophenyl)-6-phenacylsulfanylpyridine-3,5-dicarbonitrile?
The InChIKey is YVRCRZSPSOWQQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClN4OS/c22-15-8-6-14(7-9-15)19-16(10-23)20(25)26-21(17(19)11-24)28-12-18(27)13-4-2-1-3-5-13/h1-9H,12H2,(H2,25,26).
What are the key properties of 2-amino-4-(4-chlorophenyl)-6-phenacylsulfanylpyridine-3,5-dicarbonitrile?
2-amino-4-(4-chlorophenyl)-6-phenacylsulfanylpyridine-3,5-dicarbonitrile has a molecular weight of 404.88 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(4-chlorophenyl)-6-phenacylsulfanylpyridine-3,5-dicarbonitrile is sourced from PubChem (CID 1046975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).