1-[3-[[4-[5-[(E)-2-(3-methoxyphenyl)ethenyl]thiophen-2-yl]pyrimidin-2-yl]methyl]phenyl]ethanol

C26H24N2O2S — CID 59607293

IUPAC1-[3-[[4-[5-[(E)-2-(3-methoxyphenyl)ethenyl]thiophen-2-yl]pyrimidin-2-yl]methyl]phenyl]ethanol
SMILESCOc1cccc(/C=C/c2ccc(-c3ccnc(Cc4cccc(C(C)O)c4)n3)s2)c1
InChIInChI=1S/C26H24N2O2S/c1-18(29)21-7-3-6-20(15-21)17-26-27-14-13-24(28-26)25-12-11-23(31-25)10-9-19-5-4-8-22(16-19)30-2/h3-16,18,29H,17H2,1-2H3/b10-9+
InChIKeyLFHXKFUEFZCLAN-MDZDMXLPSA-N
MW428.56 g/mol
LogP6.03
Rot. Bonds7

About 1-[3-[[4-[5-[(E)-2-(3-methoxyphenyl)ethenyl]thiophen-2-yl]pyrimidin-2-yl]methyl]phenyl]ethanol

1-[3-[[4-[5-[(E)-2-(3-methoxyphenyl)ethenyl]thiophen-2-yl]pyrimidin-2-yl]methyl]phenyl]ethanol (PubChem CID 59607293) has the molecular formula C26H24N2O2S and a molecular weight of 428.56 g/mol. Its IUPAC name is 1-[3-[[4-[5-[(E)-2-(3-methoxyphenyl)ethenyl]thiophen-2-yl]pyrimidin-2-yl]methyl]phenyl]ethanol.

Molecular Properties

Compound Name1-[3-[[4-[5-[(E)-2-(3-methoxyphenyl)ethenyl]thiophen-2-yl]pyrimidin-2-yl]methyl]phenyl]ethanol
PubChem CID59607293
Molecular FormulaC26H24N2O2S
Molecular Weight428.56 g/mol
Exact Mass428.16
IUPAC Name1-[3-[[4-[5-[(E)-2-(3-methoxyphenyl)ethenyl]thiophen-2-yl]pyrimidin-2-yl]methyl]phenyl]ethanol
SMILESCOc1cccc(/C=C/c2ccc(-c3ccnc(Cc4cccc(C(C)O)c4)n3)s2)c1
InChIInChI=1S/C26H24N2O2S/c1-18(29)21-7-3-6-20(15-21)17-26-27-14-13-24(28-26)25-12-11-23(31-25)10-9-19-5-4-8-22(16-19)30-2/h3-16,18,29H,17H2,1-2H3/b10-9+
InChIKeyLFHXKFUEFZCLAN-MDZDMXLPSA-N
XLogP6.03
TPSA55.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.56
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[4-[5-[(E)-2-(3-methoxyphenyl)ethenyl]thiophen-2-yl]pyrimidin-2-yl]methyl]phenyl]ethanol?
The IUPAC name of 1-[3-[[4-[5-[(E)-2-(3-methoxyphenyl)ethenyl]thiophen-2-yl]pyrimidin-2-yl]methyl]phenyl]ethanol (CID 59607293) is 1-[3-[[4-[5-[(E)-2-(3-methoxyphenyl)ethenyl]thiophen-2-yl]pyrimidin-2-yl]methyl]phenyl]ethanol.
What is the SMILES notation for 1-[3-[[4-[5-[(E)-2-(3-methoxyphenyl)ethenyl]thiophen-2-yl]pyrimidin-2-yl]methyl]phenyl]ethanol?
The canonical SMILES for 1-[3-[[4-[5-[(E)-2-(3-methoxyphenyl)ethenyl]thiophen-2-yl]pyrimidin-2-yl]methyl]phenyl]ethanol is COc1cccc(/C=C/c2ccc(-c3ccnc(Cc4cccc(C(C)O)c4)n3)s2)c1.
What is the InChIKey of 1-[3-[[4-[5-[(E)-2-(3-methoxyphenyl)ethenyl]thiophen-2-yl]pyrimidin-2-yl]methyl]phenyl]ethanol?
The InChIKey is LFHXKFUEFZCLAN-MDZDMXLPSA-N. The full InChI is InChI=1S/C26H24N2O2S/c1-18(29)21-7-3-6-20(15-21)17-26-27-14-13-24(28-26)25-12-11-23(31-25)10-9-19-5-4-8-22(16-19)30-2/h3-16,18,29H,17H2,1-2H3/b10-9+.
What are the key properties of 1-[3-[[4-[5-[(E)-2-(3-methoxyphenyl)ethenyl]thiophen-2-yl]pyrimidin-2-yl]methyl]phenyl]ethanol?
1-[3-[[4-[5-[(E)-2-(3-methoxyphenyl)ethenyl]thiophen-2-yl]pyrimidin-2-yl]methyl]phenyl]ethanol has a molecular weight of 428.56 g/mol, XLogP of 6.03, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[4-[5-[(E)-2-(3-methoxyphenyl)ethenyl]thiophen-2-yl]pyrimidin-2-yl]methyl]phenyl]ethanol is sourced from PubChem (CID 59607293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).