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

C15H13BO3S — CID 23655483

IUPAC[5-(phenoxymethyl)-1-benzothiophen-2-yl]boronic acid
SMILESOB(O)c1cc2cc(COc3ccccc3)ccc2s1
InChIInChI=1S/C15H13BO3S/c17-16(18)15-9-12-8-11(6-7-14(12)20-15)10-19-13-4-2-1-3-5-13/h1-9,17-18H,10H2
InChIKeyKUVZFYLSYWXFBD-UHFFFAOYSA-N
MW284.14 g/mol
LogP2.16
Rot. Bonds4

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

[5-(phenoxymethyl)-1-benzothiophen-2-yl]boronic acid (PubChem CID 23655483) has the molecular formula C15H13BO3S and a molecular weight of 284.14 g/mol. Its IUPAC name is [5-(phenoxymethyl)-1-benzothiophen-2-yl]boronic acid.

Molecular Properties

Compound Name[5-(phenoxymethyl)-1-benzothiophen-2-yl]boronic acid
PubChem CID23655483
Molecular FormulaC15H13BO3S
Molecular Weight284.14 g/mol
Exact Mass284.07
IUPAC Name[5-(phenoxymethyl)-1-benzothiophen-2-yl]boronic acid
SMILESOB(O)c1cc2cc(COc3ccccc3)ccc2s1
InChIInChI=1S/C15H13BO3S/c17-16(18)15-9-12-8-11(6-7-14(12)20-15)10-19-13-4-2-1-3-5-13/h1-9,17-18H,10H2
InChIKeyKUVZFYLSYWXFBD-UHFFFAOYSA-N
XLogP2.16
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.14
LogP ≤ 52.16
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-(phenoxymethyl)-1-benzothiophen-2-yl]boronic acid?
The IUPAC name of [5-(phenoxymethyl)-1-benzothiophen-2-yl]boronic acid (CID 23655483) is [5-(phenoxymethyl)-1-benzothiophen-2-yl]boronic acid.
What is the SMILES notation for [5-(phenoxymethyl)-1-benzothiophen-2-yl]boronic acid?
The canonical SMILES for [5-(phenoxymethyl)-1-benzothiophen-2-yl]boronic acid is OB(O)c1cc2cc(COc3ccccc3)ccc2s1.
What is the InChIKey of [5-(phenoxymethyl)-1-benzothiophen-2-yl]boronic acid?
The InChIKey is KUVZFYLSYWXFBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BO3S/c17-16(18)15-9-12-8-11(6-7-14(12)20-15)10-19-13-4-2-1-3-5-13/h1-9,17-18H,10H2.
What are the key properties of [5-(phenoxymethyl)-1-benzothiophen-2-yl]boronic acid?
[5-(phenoxymethyl)-1-benzothiophen-2-yl]boronic acid has a molecular weight of 284.14 g/mol, XLogP of 2.16, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(phenoxymethyl)-1-benzothiophen-2-yl]boronic acid is sourced from PubChem (CID 23655483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).