2-[3-[(4-acetyl-3-hydroxy-2-methylphenoxy)methyl]phenyl]sulfanylpyridine-4-carbonitrile

C22H18N2O3S — CID 68537769

IUPAC2-[3-[(4-acetyl-3-hydroxy-2-methylphenoxy)methyl]phenyl]sulfanylpyridine-4-carbonitrile
SMILESCC(=O)c1ccc(OCc2cccc(Sc3cc(C#N)ccn3)c2)c(C)c1O
InChIInChI=1S/C22H18N2O3S/c1-14-20(7-6-19(15(2)25)22(14)26)27-13-17-4-3-5-18(10-17)28-21-11-16(12-23)8-9-24-21/h3-11,26H,13H2,1-2H3
InChIKeyAXHXXHNUXPHDIL-UHFFFAOYSA-N
MW390.46 g/mol
LogP4.90
Rot. Bonds6

About 2-[3-[(4-acetyl-3-hydroxy-2-methylphenoxy)methyl]phenyl]sulfanylpyridine-4-carbonitrile

2-[3-[(4-acetyl-3-hydroxy-2-methylphenoxy)methyl]phenyl]sulfanylpyridine-4-carbonitrile (PubChem CID 68537769) has the molecular formula C22H18N2O3S and a molecular weight of 390.46 g/mol. Its IUPAC name is 2-[3-[(4-acetyl-3-hydroxy-2-methylphenoxy)methyl]phenyl]sulfanylpyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[3-[(4-acetyl-3-hydroxy-2-methylphenoxy)methyl]phenyl]sulfanylpyridine-4-carbonitrile
PubChem CID68537769
Molecular FormulaC22H18N2O3S
Molecular Weight390.46 g/mol
Exact Mass390.10
IUPAC Name2-[3-[(4-acetyl-3-hydroxy-2-methylphenoxy)methyl]phenyl]sulfanylpyridine-4-carbonitrile
SMILESCC(=O)c1ccc(OCc2cccc(Sc3cc(C#N)ccn3)c2)c(C)c1O
InChIInChI=1S/C22H18N2O3S/c1-14-20(7-6-19(15(2)25)22(14)26)27-13-17-4-3-5-18(10-17)28-21-11-16(12-23)8-9-24-21/h3-11,26H,13H2,1-2H3
InChIKeyAXHXXHNUXPHDIL-UHFFFAOYSA-N
XLogP4.90
TPSA83.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[(4-chlorophenyl)methoxy]-2-hydroxy-3-methylphenyl]ethanone
CID 11243259
4-[4-(4-acetyl-3-hydroxy-2-methylphenoxy)butoxy]benzonitrile
CID 11348362
5-[3-[(4-acetyl-2-ethyl-3-hydroxyphenoxy)methyl]phenyl]sulfanylpyridine-2-carbaldehyde
CID 143234066
3-[[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl]-hydroxymethyl]benzonitrile
CID 66699549
4-[(2-acetyl-5-methylphenoxy)methyl]pyridine-2-carbonitrile
CID 63883310
3-[[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]anilino]methyl]benzonitrile
CID 66699598
4-[(2-acetylphenoxy)methyl]pyridine-2-carbonitrile
CID 63882534
3-[[4-[(4-acetyl-3-hydroxy-N,2-dimethylanilino)methyl]phenyl]methyl]benzonitrile
CID 57438310
3-acetyl-2-hydroxy-6-[(4-methylphenyl)methoxy]benzonitrile
CID 143234153
3-[[4-[(4-acetyl-3-hydroxy-N,2-dimethylanilino)methyl]phenyl]-hydroxymethyl]benzonitrile
CID 66699502
3-[[5-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-3-pyridinyl]sulfanyl]benzoic acid
CID 59599512
3-[(3-amino-2-methylphenoxy)methyl]benzonitrile
CID 43381829

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-acetyl-3-hydroxy-2-methylphenoxy)methyl]phenyl]sulfanylpyridine-4-carbonitrile?
The IUPAC name of 2-[3-[(4-acetyl-3-hydroxy-2-methylphenoxy)methyl]phenyl]sulfanylpyridine-4-carbonitrile (CID 68537769) is 2-[3-[(4-acetyl-3-hydroxy-2-methylphenoxy)methyl]phenyl]sulfanylpyridine-4-carbonitrile.
What is the SMILES notation for 2-[3-[(4-acetyl-3-hydroxy-2-methylphenoxy)methyl]phenyl]sulfanylpyridine-4-carbonitrile?
The canonical SMILES for 2-[3-[(4-acetyl-3-hydroxy-2-methylphenoxy)methyl]phenyl]sulfanylpyridine-4-carbonitrile is CC(=O)c1ccc(OCc2cccc(Sc3cc(C#N)ccn3)c2)c(C)c1O.
What is the InChIKey of 2-[3-[(4-acetyl-3-hydroxy-2-methylphenoxy)methyl]phenyl]sulfanylpyridine-4-carbonitrile?
The InChIKey is AXHXXHNUXPHDIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O3S/c1-14-20(7-6-19(15(2)25)22(14)26)27-13-17-4-3-5-18(10-17)28-21-11-16(12-23)8-9-24-21/h3-11,26H,13H2,1-2H3.
What are the key properties of 2-[3-[(4-acetyl-3-hydroxy-2-methylphenoxy)methyl]phenyl]sulfanylpyridine-4-carbonitrile?
2-[3-[(4-acetyl-3-hydroxy-2-methylphenoxy)methyl]phenyl]sulfanylpyridine-4-carbonitrile has a molecular weight of 390.46 g/mol, XLogP of 4.90, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-acetyl-3-hydroxy-2-methylphenoxy)methyl]phenyl]sulfanylpyridine-4-carbonitrile is sourced from PubChem (CID 68537769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).