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

C24H22N2O2S — CID 59607289

IUPAC1-[3-[[4-[5-(3-methoxyphenyl)thiophen-2-yl]pyrimidin-2-yl]methyl]phenyl]ethanol
SMILESCOc1cccc(-c2ccc(-c3ccnc(Cc4cccc(C(C)O)c4)n3)s2)c1
InChIInChI=1S/C24H22N2O2S/c1-16(27)18-6-3-5-17(13-18)14-24-25-12-11-21(26-24)23-10-9-22(29-23)19-7-4-8-20(15-19)28-2/h3-13,15-16,27H,14H2,1-2H3
InChIKeyOKTMCNOGECQFME-UHFFFAOYSA-N
MW402.52 g/mol
LogP5.52
Rot. Bonds6

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

1-[3-[[4-[5-(3-methoxyphenyl)thiophen-2-yl]pyrimidin-2-yl]methyl]phenyl]ethanol (PubChem CID 59607289) has the molecular formula C24H22N2O2S and a molecular weight of 402.52 g/mol. Its IUPAC name is 1-[3-[[4-[5-(3-methoxyphenyl)thiophen-2-yl]pyrimidin-2-yl]methyl]phenyl]ethanol.

Molecular Properties

Compound Name1-[3-[[4-[5-(3-methoxyphenyl)thiophen-2-yl]pyrimidin-2-yl]methyl]phenyl]ethanol
PubChem CID59607289
Molecular FormulaC24H22N2O2S
Molecular Weight402.52 g/mol
Exact Mass402.14
IUPAC Name1-[3-[[4-[5-(3-methoxyphenyl)thiophen-2-yl]pyrimidin-2-yl]methyl]phenyl]ethanol
SMILESCOc1cccc(-c2ccc(-c3ccnc(Cc4cccc(C(C)O)c4)n3)s2)c1
InChIInChI=1S/C24H22N2O2S/c1-16(27)18-6-3-5-17(13-18)14-24-25-12-11-21(26-24)23-10-9-22(29-23)19-7-4-8-20(15-19)28-2/h3-13,15-16,27H,14H2,1-2H3
InChIKeyOKTMCNOGECQFME-UHFFFAOYSA-N
XLogP5.52
TPSA55.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.52
LogP ≤ 55.52
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-(3-methoxyphenyl)thiophen-2-yl]pyrimidin-2-yl]methyl]phenyl]ethanol?
The IUPAC name of 1-[3-[[4-[5-(3-methoxyphenyl)thiophen-2-yl]pyrimidin-2-yl]methyl]phenyl]ethanol (CID 59607289) is 1-[3-[[4-[5-(3-methoxyphenyl)thiophen-2-yl]pyrimidin-2-yl]methyl]phenyl]ethanol.
What is the SMILES notation for 1-[3-[[4-[5-(3-methoxyphenyl)thiophen-2-yl]pyrimidin-2-yl]methyl]phenyl]ethanol?
The canonical SMILES for 1-[3-[[4-[5-(3-methoxyphenyl)thiophen-2-yl]pyrimidin-2-yl]methyl]phenyl]ethanol is COc1cccc(-c2ccc(-c3ccnc(Cc4cccc(C(C)O)c4)n3)s2)c1.
What is the InChIKey of 1-[3-[[4-[5-(3-methoxyphenyl)thiophen-2-yl]pyrimidin-2-yl]methyl]phenyl]ethanol?
The InChIKey is OKTMCNOGECQFME-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O2S/c1-16(27)18-6-3-5-17(13-18)14-24-25-12-11-21(26-24)23-10-9-22(29-23)19-7-4-8-20(15-19)28-2/h3-13,15-16,27H,14H2,1-2H3.
What are the key properties of 1-[3-[[4-[5-(3-methoxyphenyl)thiophen-2-yl]pyrimidin-2-yl]methyl]phenyl]ethanol?
1-[3-[[4-[5-(3-methoxyphenyl)thiophen-2-yl]pyrimidin-2-yl]methyl]phenyl]ethanol has a molecular weight of 402.52 g/mol, XLogP of 5.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[4-[5-(3-methoxyphenyl)thiophen-2-yl]pyrimidin-2-yl]methyl]phenyl]ethanol is sourced from PubChem (CID 59607289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).