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

C29H24N2O2S — CID 59607378

IUPAC1-[3-[[4-[5-(2-phenoxyphenyl)thiophen-2-yl]pyrimidin-2-yl]methyl]phenyl]ethanol
SMILESCC(O)c1cccc(Cc2nccc(-c3ccc(-c4ccccc4Oc4ccccc4)s3)n2)c1
InChIInChI=1S/C29H24N2O2S/c1-20(32)22-9-7-8-21(18-22)19-29-30-17-16-25(31-29)28-15-14-27(34-28)24-12-5-6-13-26(24)33-23-10-3-2-4-11-23/h2-18,20,32H,19H2,1H3
InChIKeyAUAOBIHQDRYAMS-UHFFFAOYSA-N
MW464.59 g/mol
LogP7.31
Rot. Bonds7

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

1-[3-[[4-[5-(2-phenoxyphenyl)thiophen-2-yl]pyrimidin-2-yl]methyl]phenyl]ethanol (PubChem CID 59607378) has the molecular formula C29H24N2O2S and a molecular weight of 464.59 g/mol. Its IUPAC name is 1-[3-[[4-[5-(2-phenoxyphenyl)thiophen-2-yl]pyrimidin-2-yl]methyl]phenyl]ethanol.

Molecular Properties

Compound Name1-[3-[[4-[5-(2-phenoxyphenyl)thiophen-2-yl]pyrimidin-2-yl]methyl]phenyl]ethanol
PubChem CID59607378
Molecular FormulaC29H24N2O2S
Molecular Weight464.59 g/mol
Exact Mass464.16
IUPAC Name1-[3-[[4-[5-(2-phenoxyphenyl)thiophen-2-yl]pyrimidin-2-yl]methyl]phenyl]ethanol
SMILESCC(O)c1cccc(Cc2nccc(-c3ccc(-c4ccccc4Oc4ccccc4)s3)n2)c1
InChIInChI=1S/C29H24N2O2S/c1-20(32)22-9-7-8-21(18-22)19-29-30-17-16-25(31-29)28-15-14-27(34-28)24-12-5-6-13-26(24)33-23-10-3-2-4-11-23/h2-18,20,32H,19H2,1H3
InChIKeyAUAOBIHQDRYAMS-UHFFFAOYSA-N
XLogP7.31
TPSA55.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.59
LogP ≤ 57.31
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-phenoxyphenyl)thiophen-2-yl]pyrimidin-2-yl]methyl]phenyl]ethanol?
The IUPAC name of 1-[3-[[4-[5-(2-phenoxyphenyl)thiophen-2-yl]pyrimidin-2-yl]methyl]phenyl]ethanol (CID 59607378) is 1-[3-[[4-[5-(2-phenoxyphenyl)thiophen-2-yl]pyrimidin-2-yl]methyl]phenyl]ethanol.
What is the SMILES notation for 1-[3-[[4-[5-(2-phenoxyphenyl)thiophen-2-yl]pyrimidin-2-yl]methyl]phenyl]ethanol?
The canonical SMILES for 1-[3-[[4-[5-(2-phenoxyphenyl)thiophen-2-yl]pyrimidin-2-yl]methyl]phenyl]ethanol is CC(O)c1cccc(Cc2nccc(-c3ccc(-c4ccccc4Oc4ccccc4)s3)n2)c1.
What is the InChIKey of 1-[3-[[4-[5-(2-phenoxyphenyl)thiophen-2-yl]pyrimidin-2-yl]methyl]phenyl]ethanol?
The InChIKey is AUAOBIHQDRYAMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N2O2S/c1-20(32)22-9-7-8-21(18-22)19-29-30-17-16-25(31-29)28-15-14-27(34-28)24-12-5-6-13-26(24)33-23-10-3-2-4-11-23/h2-18,20,32H,19H2,1H3.
What are the key properties of 1-[3-[[4-[5-(2-phenoxyphenyl)thiophen-2-yl]pyrimidin-2-yl]methyl]phenyl]ethanol?
1-[3-[[4-[5-(2-phenoxyphenyl)thiophen-2-yl]pyrimidin-2-yl]methyl]phenyl]ethanol has a molecular weight of 464.59 g/mol, XLogP of 7.31, 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-phenoxyphenyl)thiophen-2-yl]pyrimidin-2-yl]methyl]phenyl]ethanol is sourced from PubChem (CID 59607378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).