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

C21H18N2O2S — CID 135937130

IUPAC4-[(E)-2-[6-[(E)-2-(4-hydroxyphenyl)ethenyl]-2-methylsulfanylpyrimidin-4-yl]ethenyl]phenol
SMILESCSc1nc(/C=C/c2ccc(O)cc2)cc(/C=C/c2ccc(O)cc2)n1
InChIInChI=1S/C21H18N2O2S/c1-26-21-22-17(8-2-15-4-10-19(24)11-5-15)14-18(23-21)9-3-16-6-12-20(25)13-7-16/h2-14,24-25H,1H3/b8-2+,9-3+
InChIKeyGUGHMNWSUPAKFR-CPJVMOPCSA-N
MW362.45 g/mol
LogP4.95
Rot. Bonds5

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

4-[(E)-2-[6-[(E)-2-(4-hydroxyphenyl)ethenyl]-2-methylsulfanylpyrimidin-4-yl]ethenyl]phenol (PubChem CID 135937130) has the molecular formula C21H18N2O2S and a molecular weight of 362.45 g/mol. Its IUPAC name is 4-[(E)-2-[6-[(E)-2-(4-hydroxyphenyl)ethenyl]-2-methylsulfanylpyrimidin-4-yl]ethenyl]phenol.

Molecular Properties

Compound Name4-[(E)-2-[6-[(E)-2-(4-hydroxyphenyl)ethenyl]-2-methylsulfanylpyrimidin-4-yl]ethenyl]phenol
PubChem CID135937130
Molecular FormulaC21H18N2O2S
Molecular Weight362.45 g/mol
Exact Mass362.11
IUPAC Name4-[(E)-2-[6-[(E)-2-(4-hydroxyphenyl)ethenyl]-2-methylsulfanylpyrimidin-4-yl]ethenyl]phenol
SMILESCSc1nc(/C=C/c2ccc(O)cc2)cc(/C=C/c2ccc(O)cc2)n1
InChIInChI=1S/C21H18N2O2S/c1-26-21-22-17(8-2-15-4-10-19(24)11-5-15)14-18(23-21)9-3-16-6-12-20(25)13-7-16/h2-14,24-25H,1H3/b8-2+,9-3+
InChIKeyGUGHMNWSUPAKFR-CPJVMOPCSA-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

Analyze 4-[(E)-2-[6-[(E)-2-(4-hydroxyphenyl)ethenyl]-2-methylsulfanylpyrimidin-4-yl]ethenyl]phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[6-[(E)-2-(4-hydroxyphenyl)ethenyl]-2-methylsulfanylpyrimidin-4-yl]ethenyl]phenol?
The IUPAC name of 4-[(E)-2-[6-[(E)-2-(4-hydroxyphenyl)ethenyl]-2-methylsulfanylpyrimidin-4-yl]ethenyl]phenol (CID 135937130) is 4-[(E)-2-[6-[(E)-2-(4-hydroxyphenyl)ethenyl]-2-methylsulfanylpyrimidin-4-yl]ethenyl]phenol.
What is the SMILES notation for 4-[(E)-2-[6-[(E)-2-(4-hydroxyphenyl)ethenyl]-2-methylsulfanylpyrimidin-4-yl]ethenyl]phenol?
The canonical SMILES for 4-[(E)-2-[6-[(E)-2-(4-hydroxyphenyl)ethenyl]-2-methylsulfanylpyrimidin-4-yl]ethenyl]phenol is CSc1nc(/C=C/c2ccc(O)cc2)cc(/C=C/c2ccc(O)cc2)n1.
What is the InChIKey of 4-[(E)-2-[6-[(E)-2-(4-hydroxyphenyl)ethenyl]-2-methylsulfanylpyrimidin-4-yl]ethenyl]phenol?
The InChIKey is GUGHMNWSUPAKFR-CPJVMOPCSA-N. The full InChI is InChI=1S/C21H18N2O2S/c1-26-21-22-17(8-2-15-4-10-19(24)11-5-15)14-18(23-21)9-3-16-6-12-20(25)13-7-16/h2-14,24-25H,1H3/b8-2+,9-3+.
What are the key properties of 4-[(E)-2-[6-[(E)-2-(4-hydroxyphenyl)ethenyl]-2-methylsulfanylpyrimidin-4-yl]ethenyl]phenol?
4-[(E)-2-[6-[(E)-2-(4-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 4-[(E)-2-[6-[(E)-2-(4-hydroxyphenyl)ethenyl]-2-methylsulfanylpyrimidin-4-yl]ethenyl]phenol is sourced from PubChem (CID 135937130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).