4-(1-benzothiophen-5-yl)-4-hydroxy-1-pyrimidin-2-ylbutan-1-one

C16H14N2O2S — CID 123400170

IUPAC4-(1-benzothiophen-5-yl)-4-hydroxy-1-pyrimidin-2-ylbutan-1-one
SMILESO=C(CCC(O)c1ccc2sccc2c1)c1ncccn1
InChIInChI=1S/C16H14N2O2S/c19-13(3-4-14(20)16-17-7-1-8-18-16)11-2-5-15-12(10-11)6-9-21-15/h1-2,5-10,13,19H,3-4H2
InChIKeyABQDBSUDPPYZHS-UHFFFAOYSA-N
MW298.37 g/mol
LogP3.39
Rot. Bonds5

About 4-(1-benzothiophen-5-yl)-4-hydroxy-1-pyrimidin-2-ylbutan-1-one

4-(1-benzothiophen-5-yl)-4-hydroxy-1-pyrimidin-2-ylbutan-1-one (PubChem CID 123400170) has the molecular formula C16H14N2O2S and a molecular weight of 298.37 g/mol. Its IUPAC name is 4-(1-benzothiophen-5-yl)-4-hydroxy-1-pyrimidin-2-ylbutan-1-one.

Molecular Properties

Compound Name4-(1-benzothiophen-5-yl)-4-hydroxy-1-pyrimidin-2-ylbutan-1-one
PubChem CID123400170
Molecular FormulaC16H14N2O2S
Molecular Weight298.37 g/mol
Exact Mass298.08
IUPAC Name4-(1-benzothiophen-5-yl)-4-hydroxy-1-pyrimidin-2-ylbutan-1-one
SMILESO=C(CCC(O)c1ccc2sccc2c1)c1ncccn1
InChIInChI=1S/C16H14N2O2S/c19-13(3-4-14(20)16-17-7-1-8-18-16)11-2-5-15-12(10-11)6-9-21-15/h1-2,5-10,13,19H,3-4H2
InChIKeyABQDBSUDPPYZHS-UHFFFAOYSA-N
XLogP3.39
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(1-benzothiophen-5-yl)-4-hydroxy-1-pyrimidin-2-ylbutan-1-one?
The IUPAC name of 4-(1-benzothiophen-5-yl)-4-hydroxy-1-pyrimidin-2-ylbutan-1-one (CID 123400170) is 4-(1-benzothiophen-5-yl)-4-hydroxy-1-pyrimidin-2-ylbutan-1-one.
What is the SMILES notation for 4-(1-benzothiophen-5-yl)-4-hydroxy-1-pyrimidin-2-ylbutan-1-one?
The canonical SMILES for 4-(1-benzothiophen-5-yl)-4-hydroxy-1-pyrimidin-2-ylbutan-1-one is O=C(CCC(O)c1ccc2sccc2c1)c1ncccn1.
What is the InChIKey of 4-(1-benzothiophen-5-yl)-4-hydroxy-1-pyrimidin-2-ylbutan-1-one?
The InChIKey is ABQDBSUDPPYZHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2S/c19-13(3-4-14(20)16-17-7-1-8-18-16)11-2-5-15-12(10-11)6-9-21-15/h1-2,5-10,13,19H,3-4H2.
What are the key properties of 4-(1-benzothiophen-5-yl)-4-hydroxy-1-pyrimidin-2-ylbutan-1-one?
4-(1-benzothiophen-5-yl)-4-hydroxy-1-pyrimidin-2-ylbutan-1-one has a molecular weight of 298.37 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzothiophen-5-yl)-4-hydroxy-1-pyrimidin-2-ylbutan-1-one is sourced from PubChem (CID 123400170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).