[5-(phenylmethoxymethyl)-1-benzothiophen-2-yl]boronic acid

C16H15BO3S — CID 23655485

IUPAC[5-(phenylmethoxymethyl)-1-benzothiophen-2-yl]boronic acid
SMILESOB(O)c1cc2cc(COCc3ccccc3)ccc2s1
InChIInChI=1S/C16H15BO3S/c18-17(19)16-9-14-8-13(6-7-15(14)21-16)11-20-10-12-4-2-1-3-5-12/h1-9,18-19H,10-11H2
InChIKeyFQAPYKJKLMNWLX-UHFFFAOYSA-N
MW298.17 g/mol
LogP2.30
Rot. Bonds5

About [5-(phenylmethoxymethyl)-1-benzothiophen-2-yl]boronic acid

[5-(phenylmethoxymethyl)-1-benzothiophen-2-yl]boronic acid (PubChem CID 23655485) has the molecular formula C16H15BO3S and a molecular weight of 298.17 g/mol. Its IUPAC name is [5-(phenylmethoxymethyl)-1-benzothiophen-2-yl]boronic acid.

Molecular Properties

Compound Name[5-(phenylmethoxymethyl)-1-benzothiophen-2-yl]boronic acid
PubChem CID23655485
Molecular FormulaC16H15BO3S
Molecular Weight298.17 g/mol
Exact Mass298.08
IUPAC Name[5-(phenylmethoxymethyl)-1-benzothiophen-2-yl]boronic acid
SMILESOB(O)c1cc2cc(COCc3ccccc3)ccc2s1
InChIInChI=1S/C16H15BO3S/c18-17(19)16-9-14-8-13(6-7-15(14)21-16)11-20-10-12-4-2-1-3-5-12/h1-9,18-19H,10-11H2
InChIKeyFQAPYKJKLMNWLX-UHFFFAOYSA-N
XLogP2.30
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.17
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-(phenylmethoxymethyl)-1-benzothiophen-2-yl]boronic acid?
The IUPAC name of [5-(phenylmethoxymethyl)-1-benzothiophen-2-yl]boronic acid (CID 23655485) is [5-(phenylmethoxymethyl)-1-benzothiophen-2-yl]boronic acid.
What is the SMILES notation for [5-(phenylmethoxymethyl)-1-benzothiophen-2-yl]boronic acid?
The canonical SMILES for [5-(phenylmethoxymethyl)-1-benzothiophen-2-yl]boronic acid is OB(O)c1cc2cc(COCc3ccccc3)ccc2s1.
What is the InChIKey of [5-(phenylmethoxymethyl)-1-benzothiophen-2-yl]boronic acid?
The InChIKey is FQAPYKJKLMNWLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BO3S/c18-17(19)16-9-14-8-13(6-7-15(14)21-16)11-20-10-12-4-2-1-3-5-12/h1-9,18-19H,10-11H2.
What are the key properties of [5-(phenylmethoxymethyl)-1-benzothiophen-2-yl]boronic acid?
[5-(phenylmethoxymethyl)-1-benzothiophen-2-yl]boronic acid has a molecular weight of 298.17 g/mol, XLogP of 2.30, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(phenylmethoxymethyl)-1-benzothiophen-2-yl]boronic acid is sourced from PubChem (CID 23655485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).