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

C21H14N4O2S — CID 1069564

IUPAC2-amino-4-(4-hydroxyphenyl)-6-phenacylsulfanylpyridine-3,5-dicarbonitrile
SMILESN#Cc1c(N)nc(SCC(=O)c2ccccc2)c(C#N)c1-c1ccc(O)cc1
InChIInChI=1S/C21H14N4O2S/c22-10-16-19(14-6-8-15(26)9-7-14)17(11-23)21(25-20(16)24)28-12-18(27)13-4-2-1-3-5-13/h1-9,26H,12H2,(H2,24,25)
InChIKeyYIKRLMMDPINYAR-UHFFFAOYSA-N
MW386.44 g/mol
LogP3.75
Rot. Bonds5

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

2-amino-4-(4-hydroxyphenyl)-6-phenacylsulfanylpyridine-3,5-dicarbonitrile (PubChem CID 1069564) has the molecular formula C21H14N4O2S and a molecular weight of 386.44 g/mol. Its IUPAC name is 2-amino-4-(4-hydroxyphenyl)-6-phenacylsulfanylpyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name2-amino-4-(4-hydroxyphenyl)-6-phenacylsulfanylpyridine-3,5-dicarbonitrile
PubChem CID1069564
Molecular FormulaC21H14N4O2S
Molecular Weight386.44 g/mol
Exact Mass386.08
IUPAC Name2-amino-4-(4-hydroxyphenyl)-6-phenacylsulfanylpyridine-3,5-dicarbonitrile
SMILESN#Cc1c(N)nc(SCC(=O)c2ccccc2)c(C#N)c1-c1ccc(O)cc1
InChIInChI=1S/C21H14N4O2S/c22-10-16-19(14-6-8-15(26)9-7-14)17(11-23)21(25-20(16)24)28-12-18(27)13-4-2-1-3-5-13/h1-9,26H,12H2,(H2,24,25)
InChIKeyYIKRLMMDPINYAR-UHFFFAOYSA-N
XLogP3.75
TPSA123.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.44
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(4-hydroxyphenyl)-6-phenacylsulfanylpyridine-3,5-dicarbonitrile?
The IUPAC name of 2-amino-4-(4-hydroxyphenyl)-6-phenacylsulfanylpyridine-3,5-dicarbonitrile (CID 1069564) is 2-amino-4-(4-hydroxyphenyl)-6-phenacylsulfanylpyridine-3,5-dicarbonitrile.
What is the SMILES notation for 2-amino-4-(4-hydroxyphenyl)-6-phenacylsulfanylpyridine-3,5-dicarbonitrile?
The canonical SMILES for 2-amino-4-(4-hydroxyphenyl)-6-phenacylsulfanylpyridine-3,5-dicarbonitrile is N#Cc1c(N)nc(SCC(=O)c2ccccc2)c(C#N)c1-c1ccc(O)cc1.
What is the InChIKey of 2-amino-4-(4-hydroxyphenyl)-6-phenacylsulfanylpyridine-3,5-dicarbonitrile?
The InChIKey is YIKRLMMDPINYAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N4O2S/c22-10-16-19(14-6-8-15(26)9-7-14)17(11-23)21(25-20(16)24)28-12-18(27)13-4-2-1-3-5-13/h1-9,26H,12H2,(H2,24,25).
What are the key properties of 2-amino-4-(4-hydroxyphenyl)-6-phenacylsulfanylpyridine-3,5-dicarbonitrile?
2-amino-4-(4-hydroxyphenyl)-6-phenacylsulfanylpyridine-3,5-dicarbonitrile has a molecular weight of 386.44 g/mol, XLogP of 3.75, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(4-hydroxyphenyl)-6-phenacylsulfanylpyridine-3,5-dicarbonitrile is sourced from PubChem (CID 1069564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).