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

C25H24N2O2S — CID 59607408

IUPAC1-[3-[[4-[5-(2-ethoxyphenyl)thiophen-2-yl]pyrimidin-2-yl]methyl]phenyl]ethanol
SMILESCCOc1ccccc1-c1ccc(-c2ccnc(Cc3cccc(C(C)O)c3)n2)s1
InChIInChI=1S/C25H24N2O2S/c1-3-29-22-10-5-4-9-20(22)23-11-12-24(30-23)21-13-14-26-25(27-21)16-18-7-6-8-19(15-18)17(2)28/h4-15,17,28H,3,16H2,1-2H3
InChIKeyKRJYZCDKLWQVLL-UHFFFAOYSA-N
MW416.55 g/mol
LogP5.91
Rot. Bonds7

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

1-[3-[[4-[5-(2-ethoxyphenyl)thiophen-2-yl]pyrimidin-2-yl]methyl]phenyl]ethanol (PubChem CID 59607408) has the molecular formula C25H24N2O2S and a molecular weight of 416.55 g/mol. Its IUPAC name is 1-[3-[[4-[5-(2-ethoxyphenyl)thiophen-2-yl]pyrimidin-2-yl]methyl]phenyl]ethanol.

Molecular Properties

Compound Name1-[3-[[4-[5-(2-ethoxyphenyl)thiophen-2-yl]pyrimidin-2-yl]methyl]phenyl]ethanol
PubChem CID59607408
Molecular FormulaC25H24N2O2S
Molecular Weight416.55 g/mol
Exact Mass416.16
IUPAC Name1-[3-[[4-[5-(2-ethoxyphenyl)thiophen-2-yl]pyrimidin-2-yl]methyl]phenyl]ethanol
SMILESCCOc1ccccc1-c1ccc(-c2ccnc(Cc3cccc(C(C)O)c3)n2)s1
InChIInChI=1S/C25H24N2O2S/c1-3-29-22-10-5-4-9-20(22)23-11-12-24(30-23)21-13-14-26-25(27-21)16-18-7-6-8-19(15-18)17(2)28/h4-15,17,28H,3,16H2,1-2H3
InChIKeyKRJYZCDKLWQVLL-UHFFFAOYSA-N
XLogP5.91
TPSA55.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.55
LogP ≤ 55.91
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-(2-ethoxyphenyl)thiophen-2-yl]pyrimidin-2-yl]methyl]phenyl]ethanol?
The IUPAC name of 1-[3-[[4-[5-(2-ethoxyphenyl)thiophen-2-yl]pyrimidin-2-yl]methyl]phenyl]ethanol (CID 59607408) is 1-[3-[[4-[5-(2-ethoxyphenyl)thiophen-2-yl]pyrimidin-2-yl]methyl]phenyl]ethanol.
What is the SMILES notation for 1-[3-[[4-[5-(2-ethoxyphenyl)thiophen-2-yl]pyrimidin-2-yl]methyl]phenyl]ethanol?
The canonical SMILES for 1-[3-[[4-[5-(2-ethoxyphenyl)thiophen-2-yl]pyrimidin-2-yl]methyl]phenyl]ethanol is CCOc1ccccc1-c1ccc(-c2ccnc(Cc3cccc(C(C)O)c3)n2)s1.
What is the InChIKey of 1-[3-[[4-[5-(2-ethoxyphenyl)thiophen-2-yl]pyrimidin-2-yl]methyl]phenyl]ethanol?
The InChIKey is KRJYZCDKLWQVLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O2S/c1-3-29-22-10-5-4-9-20(22)23-11-12-24(30-23)21-13-14-26-25(27-21)16-18-7-6-8-19(15-18)17(2)28/h4-15,17,28H,3,16H2,1-2H3.
What are the key properties of 1-[3-[[4-[5-(2-ethoxyphenyl)thiophen-2-yl]pyrimidin-2-yl]methyl]phenyl]ethanol?
1-[3-[[4-[5-(2-ethoxyphenyl)thiophen-2-yl]pyrimidin-2-yl]methyl]phenyl]ethanol has a molecular weight of 416.55 g/mol, XLogP of 5.91, 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-(2-ethoxyphenyl)thiophen-2-yl]pyrimidin-2-yl]methyl]phenyl]ethanol is sourced from PubChem (CID 59607408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).