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

C12H11BN2O2S — CID 23655690

IUPAC[5-(imidazol-1-ylmethyl)-1-benzothiophen-2-yl]boronic acid
SMILESOB(O)c1cc2cc(Cn3ccnc3)ccc2s1
InChIInChI=1S/C12H11BN2O2S/c16-13(17)12-6-10-5-9(1-2-11(10)18-12)7-15-4-3-14-8-15/h1-6,8,16-17H,7H2
InChIKeyPUCQEQODRLZNBJ-UHFFFAOYSA-N
MW258.11 g/mol
LogP0.83
Rot. Bonds3

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

[5-(imidazol-1-ylmethyl)-1-benzothiophen-2-yl]boronic acid (PubChem CID 23655690) has the molecular formula C12H11BN2O2S and a molecular weight of 258.11 g/mol. Its IUPAC name is [5-(imidazol-1-ylmethyl)-1-benzothiophen-2-yl]boronic acid.

Molecular Properties

Compound Name[5-(imidazol-1-ylmethyl)-1-benzothiophen-2-yl]boronic acid
PubChem CID23655690
Molecular FormulaC12H11BN2O2S
Molecular Weight258.11 g/mol
Exact Mass258.06
IUPAC Name[5-(imidazol-1-ylmethyl)-1-benzothiophen-2-yl]boronic acid
SMILESOB(O)c1cc2cc(Cn3ccnc3)ccc2s1
InChIInChI=1S/C12H11BN2O2S/c16-13(17)12-6-10-5-9(1-2-11(10)18-12)7-15-4-3-14-8-15/h1-6,8,16-17H,7H2
InChIKeyPUCQEQODRLZNBJ-UHFFFAOYSA-N
XLogP0.83
TPSA58.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.11
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(imidazol-1-ylmethyl)-1-benzothiophen-2-yl]boronic acid?
The IUPAC name of [5-(imidazol-1-ylmethyl)-1-benzothiophen-2-yl]boronic acid (CID 23655690) is [5-(imidazol-1-ylmethyl)-1-benzothiophen-2-yl]boronic acid.
What is the SMILES notation for [5-(imidazol-1-ylmethyl)-1-benzothiophen-2-yl]boronic acid?
The canonical SMILES for [5-(imidazol-1-ylmethyl)-1-benzothiophen-2-yl]boronic acid is OB(O)c1cc2cc(Cn3ccnc3)ccc2s1.
What is the InChIKey of [5-(imidazol-1-ylmethyl)-1-benzothiophen-2-yl]boronic acid?
The InChIKey is PUCQEQODRLZNBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BN2O2S/c16-13(17)12-6-10-5-9(1-2-11(10)18-12)7-15-4-3-14-8-15/h1-6,8,16-17H,7H2.
What are the key properties of [5-(imidazol-1-ylmethyl)-1-benzothiophen-2-yl]boronic acid?
[5-(imidazol-1-ylmethyl)-1-benzothiophen-2-yl]boronic acid has a molecular weight of 258.11 g/mol, XLogP of 0.83, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(imidazol-1-ylmethyl)-1-benzothiophen-2-yl]boronic acid is sourced from PubChem (CID 23655690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).