(5-amino-1-benzothiophen-2-yl)boronic acid

C8H8BNO2S — CID 24742025

IUPAC(5-amino-1-benzothiophen-2-yl)boronic acid
SMILESNc1ccc2sc(B(O)O)cc2c1
InChIInChI=1S/C8H8BNO2S/c10-6-1-2-7-5(3-6)4-8(13-7)9(11)12/h1-4,11-12H,10H2
InChIKeyJKKGGMCLDMDJBH-UHFFFAOYSA-N
MW193.04 g/mol
LogP0.16
Rot. Bonds1

About (5-amino-1-benzothiophen-2-yl)boronic acid

(5-amino-1-benzothiophen-2-yl)boronic acid (PubChem CID 24742025) has the molecular formula C8H8BNO2S and a molecular weight of 193.04 g/mol. Its IUPAC name is (5-amino-1-benzothiophen-2-yl)boronic acid.

Molecular Properties

Compound Name(5-amino-1-benzothiophen-2-yl)boronic acid
PubChem CID24742025
Molecular FormulaC8H8BNO2S
Molecular Weight193.04 g/mol
Exact Mass193.04
IUPAC Name(5-amino-1-benzothiophen-2-yl)boronic acid
SMILESNc1ccc2sc(B(O)O)cc2c1
InChIInChI=1S/C8H8BNO2S/c10-6-1-2-7-5(3-6)4-8(13-7)9(11)12/h1-4,11-12H,10H2
InChIKeyJKKGGMCLDMDJBH-UHFFFAOYSA-N
XLogP0.16
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.04
LogP ≤ 50.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (5-amino-1-benzothiophen-2-yl)boronic acid 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 (5-amino-1-benzothiophen-2-yl)boronic acid?
The IUPAC name of (5-amino-1-benzothiophen-2-yl)boronic acid (CID 24742025) is (5-amino-1-benzothiophen-2-yl)boronic acid.
What is the SMILES notation for (5-amino-1-benzothiophen-2-yl)boronic acid?
The canonical SMILES for (5-amino-1-benzothiophen-2-yl)boronic acid is Nc1ccc2sc(B(O)O)cc2c1.
What is the InChIKey of (5-amino-1-benzothiophen-2-yl)boronic acid?
The InChIKey is JKKGGMCLDMDJBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BNO2S/c10-6-1-2-7-5(3-6)4-8(13-7)9(11)12/h1-4,11-12H,10H2.
What are the key properties of (5-amino-1-benzothiophen-2-yl)boronic acid?
(5-amino-1-benzothiophen-2-yl)boronic acid has a molecular weight of 193.04 g/mol, XLogP of 0.16, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-1-benzothiophen-2-yl)boronic acid is sourced from PubChem (CID 24742025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).