2-(1-benzothiophen-3-yl)-5-bromo-4-hydroxy-1H-pyrimidin-6-one

C12H7BrN2O2S — CID 66311722

IUPAC2-(1-benzothiophen-3-yl)-5-bromo-4-hydroxy-1H-pyrimidin-6-one
SMILESO=c1[nH]c(-c2csc3ccccc23)nc(O)c1Br
InChIInChI=1S/C12H7BrN2O2S/c13-9-11(16)14-10(15-12(9)17)7-5-18-8-4-2-1-3-6(7)8/h1-5H,(H2,14,15,16,17)
InChIKeyREKUINOXQMLMNS-UHFFFAOYSA-N
MW323.17 g/mol
LogP3.12
Rot. Bonds1

About 2-(1-benzothiophen-3-yl)-5-bromo-4-hydroxy-1H-pyrimidin-6-one

2-(1-benzothiophen-3-yl)-5-bromo-4-hydroxy-1H-pyrimidin-6-one (PubChem CID 66311722) has the molecular formula C12H7BrN2O2S and a molecular weight of 323.17 g/mol. Its IUPAC name is 2-(1-benzothiophen-3-yl)-5-bromo-4-hydroxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(1-benzothiophen-3-yl)-5-bromo-4-hydroxy-1H-pyrimidin-6-one
PubChem CID66311722
Molecular FormulaC12H7BrN2O2S
Molecular Weight323.17 g/mol
Exact Mass321.94
IUPAC Name2-(1-benzothiophen-3-yl)-5-bromo-4-hydroxy-1H-pyrimidin-6-one
SMILESO=c1[nH]c(-c2csc3ccccc23)nc(O)c1Br
InChIInChI=1S/C12H7BrN2O2S/c13-9-11(16)14-10(15-12(9)17)7-5-18-8-4-2-1-3-6(7)8/h1-5H,(H2,14,15,16,17)
InChIKeyREKUINOXQMLMNS-UHFFFAOYSA-N
XLogP3.12
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.17
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-(1-benzothiophen-3-yl)-5-bromo-4-hydroxy-1H-pyrimidin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophen-3-yl)-5-bromo-4-hydroxy-1H-pyrimidin-6-one?
The IUPAC name of 2-(1-benzothiophen-3-yl)-5-bromo-4-hydroxy-1H-pyrimidin-6-one (CID 66311722) is 2-(1-benzothiophen-3-yl)-5-bromo-4-hydroxy-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(1-benzothiophen-3-yl)-5-bromo-4-hydroxy-1H-pyrimidin-6-one?
The canonical SMILES for 2-(1-benzothiophen-3-yl)-5-bromo-4-hydroxy-1H-pyrimidin-6-one is O=c1[nH]c(-c2csc3ccccc23)nc(O)c1Br.
What is the InChIKey of 2-(1-benzothiophen-3-yl)-5-bromo-4-hydroxy-1H-pyrimidin-6-one?
The InChIKey is REKUINOXQMLMNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrN2O2S/c13-9-11(16)14-10(15-12(9)17)7-5-18-8-4-2-1-3-6(7)8/h1-5H,(H2,14,15,16,17).
What are the key properties of 2-(1-benzothiophen-3-yl)-5-bromo-4-hydroxy-1H-pyrimidin-6-one?
2-(1-benzothiophen-3-yl)-5-bromo-4-hydroxy-1H-pyrimidin-6-one has a molecular weight of 323.17 g/mol, XLogP of 3.12, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzothiophen-3-yl)-5-bromo-4-hydroxy-1H-pyrimidin-6-one is sourced from PubChem (CID 66311722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).