3-[(E)-2-[6-[(E)-2-(3-hydroxyphenyl)ethenyl]-2-methylsulfanylpyrimidin-4-yl]ethenyl]phenol

C21H18N2O2S — CID 46849747

IUPAC3-[(E)-2-[6-[(E)-2-(3-hydroxyphenyl)ethenyl]-2-methylsulfanylpyrimidin-4-yl]ethenyl]phenol
SMILESCSc1nc(/C=C/c2cccc(O)c2)cc(/C=C/c2cccc(O)c2)n1
InChIInChI=1S/C21H18N2O2S/c1-26-21-22-17(10-8-15-4-2-6-19(24)12-15)14-18(23-21)11-9-16-5-3-7-20(25)13-16/h2-14,24-25H,1H3/b10-8+,11-9+
InChIKeyYIPNAUHAFYXREV-GFULKKFKSA-N
MW362.45 g/mol
LogP4.95
Rot. Bonds5

About 3-[(E)-2-[6-[(E)-2-(3-hydroxyphenyl)ethenyl]-2-methylsulfanylpyrimidin-4-yl]ethenyl]phenol

3-[(E)-2-[6-[(E)-2-(3-hydroxyphenyl)ethenyl]-2-methylsulfanylpyrimidin-4-yl]ethenyl]phenol (PubChem CID 46849747) has the molecular formula C21H18N2O2S and a molecular weight of 362.45 g/mol. Its IUPAC name is 3-[(E)-2-[6-[(E)-2-(3-hydroxyphenyl)ethenyl]-2-methylsulfanylpyrimidin-4-yl]ethenyl]phenol.

Molecular Properties

Compound Name3-[(E)-2-[6-[(E)-2-(3-hydroxyphenyl)ethenyl]-2-methylsulfanylpyrimidin-4-yl]ethenyl]phenol
PubChem CID46849747
Molecular FormulaC21H18N2O2S
Molecular Weight362.45 g/mol
Exact Mass362.11
IUPAC Name3-[(E)-2-[6-[(E)-2-(3-hydroxyphenyl)ethenyl]-2-methylsulfanylpyrimidin-4-yl]ethenyl]phenol
SMILESCSc1nc(/C=C/c2cccc(O)c2)cc(/C=C/c2cccc(O)c2)n1
InChIInChI=1S/C21H18N2O2S/c1-26-21-22-17(10-8-15-4-2-6-19(24)12-15)14-18(23-21)11-9-16-5-3-7-20(25)13-16/h2-14,24-25H,1H3/b10-8+,11-9+
InChIKeyYIPNAUHAFYXREV-GFULKKFKSA-N
XLogP4.95
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(dimethylamino)-5-[(E)-2-[6-[(E)-2-[4-(dimethylamino)-3-hydroxyphenyl]ethenyl]-2-methoxypyrimidin-4-yl]ethenyl]phenol
CID 46850257
2-(4-Amino-6-{[(4,6-dimethyl-2-pyrimidinyl)thio]methyl}-1,3,5-triazin-2-yl)phenol
CID 977846
2-(dimethylamino)-5-[(E)-2-[6-[(E)-2-[4-(dimethylamino)-3-hydroxyphenyl]ethenyl]-2-methylsulfanylpyrimidin-4-yl]ethenyl]phenol
CID 46849915
2-(dimethylamino)-5-[(E)-2-[6-[(E)-2-[4-(dimethylamino)-3-hydroxyphenyl]ethenyl]pyrimidin-4-yl]ethenyl]phenol
CID 46850086
5-[(E)-2-[6-[(E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]-2-methylsulfanylpyrimidin-4-yl]ethenyl]-2-methoxyphenol
CID 46849749
3-[(E)-2-[6-[(E)-2-(3-hydroxyphenyl)ethenyl]-2-methoxypyrimidin-4-yl]ethenyl]phenol
CID 46850084
3-[(E)-2-[6-[(E)-2-(3-hydroxyphenyl)ethenyl]pyrimidin-4-yl]ethenyl]phenol
CID 46850088
4-[(E)-2-[6-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-2-methylsulfanylpyrimidin-4-yl]ethenyl]-2-methoxyphenol
CID 135937106
2-(dimethylamino)-4-[(E)-2-[6-[(E)-2-[3-(dimethylamino)-4-hydroxyphenyl]ethenyl]-2-methylsulfanylpyrimidin-4-yl]ethenyl]phenol
CID 135937107
4-[(E)-2-[6-[(E)-2-(4-hydroxyphenyl)ethenyl]-2-methoxypyrimidin-4-yl]ethenyl]phenol
CID 135937122
4-[(E)-2-[6-[(E)-2-(4-hydroxyphenyl)ethenyl]pyrimidin-4-yl]ethenyl]phenol
CID 135937128
4-[(E)-2-[6-[(E)-2-(4-hydroxyphenyl)ethenyl]-2-methylsulfanylpyrimidin-4-yl]ethenyl]phenol
CID 135937130

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-[6-[(E)-2-(3-hydroxyphenyl)ethenyl]-2-methylsulfanylpyrimidin-4-yl]ethenyl]phenol?
The IUPAC name of 3-[(E)-2-[6-[(E)-2-(3-hydroxyphenyl)ethenyl]-2-methylsulfanylpyrimidin-4-yl]ethenyl]phenol (CID 46849747) is 3-[(E)-2-[6-[(E)-2-(3-hydroxyphenyl)ethenyl]-2-methylsulfanylpyrimidin-4-yl]ethenyl]phenol.
What is the SMILES notation for 3-[(E)-2-[6-[(E)-2-(3-hydroxyphenyl)ethenyl]-2-methylsulfanylpyrimidin-4-yl]ethenyl]phenol?
The canonical SMILES for 3-[(E)-2-[6-[(E)-2-(3-hydroxyphenyl)ethenyl]-2-methylsulfanylpyrimidin-4-yl]ethenyl]phenol is CSc1nc(/C=C/c2cccc(O)c2)cc(/C=C/c2cccc(O)c2)n1.
What is the InChIKey of 3-[(E)-2-[6-[(E)-2-(3-hydroxyphenyl)ethenyl]-2-methylsulfanylpyrimidin-4-yl]ethenyl]phenol?
The InChIKey is YIPNAUHAFYXREV-GFULKKFKSA-N. The full InChI is InChI=1S/C21H18N2O2S/c1-26-21-22-17(10-8-15-4-2-6-19(24)12-15)14-18(23-21)11-9-16-5-3-7-20(25)13-16/h2-14,24-25H,1H3/b10-8+,11-9+.
What are the key properties of 3-[(E)-2-[6-[(E)-2-(3-hydroxyphenyl)ethenyl]-2-methylsulfanylpyrimidin-4-yl]ethenyl]phenol?
3-[(E)-2-[6-[(E)-2-(3-hydroxyphenyl)ethenyl]-2-methylsulfanylpyrimidin-4-yl]ethenyl]phenol has a molecular weight of 362.45 g/mol, XLogP of 4.95, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-[6-[(E)-2-(3-hydroxyphenyl)ethenyl]-2-methylsulfanylpyrimidin-4-yl]ethenyl]phenol is sourced from PubChem (CID 46849747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).