[2-(2-aminoethyl)-1-benzothiophen-7-yl]boronic acid

C10H12BNO2S — CID 90364942

IUPAC[2-(2-aminoethyl)-1-benzothiophen-7-yl]boronic acid
SMILESNCCc1cc2cccc(B(O)O)c2s1
InChIInChI=1S/C10H12BNO2S/c12-5-4-8-6-7-2-1-3-9(11(13)14)10(7)15-8/h1-3,6,13-14H,4-5,12H2
InChIKeyPNJGGTWEKRFYBX-UHFFFAOYSA-N
MW221.09 g/mol
LogP0.08
Rot. Bonds3

About [2-(2-aminoethyl)-1-benzothiophen-7-yl]boronic acid

[2-(2-aminoethyl)-1-benzothiophen-7-yl]boronic acid (PubChem CID 90364942) has the molecular formula C10H12BNO2S and a molecular weight of 221.09 g/mol. Its IUPAC name is [2-(2-aminoethyl)-1-benzothiophen-7-yl]boronic acid.

Molecular Properties

Compound Name[2-(2-aminoethyl)-1-benzothiophen-7-yl]boronic acid
PubChem CID90364942
Molecular FormulaC10H12BNO2S
Molecular Weight221.09 g/mol
Exact Mass221.07
IUPAC Name[2-(2-aminoethyl)-1-benzothiophen-7-yl]boronic acid
SMILESNCCc1cc2cccc(B(O)O)c2s1
InChIInChI=1S/C10H12BNO2S/c12-5-4-8-6-7-2-1-3-9(11(13)14)10(7)15-8/h1-3,6,13-14H,4-5,12H2
InChIKeyPNJGGTWEKRFYBX-UHFFFAOYSA-N
XLogP0.08
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.09
LogP ≤ 50.08
H-Bond Donors ≤ 53
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 [2-(2-aminoethyl)-1-benzothiophen-7-yl]boronic acid?
The IUPAC name of [2-(2-aminoethyl)-1-benzothiophen-7-yl]boronic acid (CID 90364942) is [2-(2-aminoethyl)-1-benzothiophen-7-yl]boronic acid.
What is the SMILES notation for [2-(2-aminoethyl)-1-benzothiophen-7-yl]boronic acid?
The canonical SMILES for [2-(2-aminoethyl)-1-benzothiophen-7-yl]boronic acid is NCCc1cc2cccc(B(O)O)c2s1.
What is the InChIKey of [2-(2-aminoethyl)-1-benzothiophen-7-yl]boronic acid?
The InChIKey is PNJGGTWEKRFYBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BNO2S/c12-5-4-8-6-7-2-1-3-9(11(13)14)10(7)15-8/h1-3,6,13-14H,4-5,12H2.
What are the key properties of [2-(2-aminoethyl)-1-benzothiophen-7-yl]boronic acid?
[2-(2-aminoethyl)-1-benzothiophen-7-yl]boronic acid has a molecular weight of 221.09 g/mol, XLogP of 0.08, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-aminoethyl)-1-benzothiophen-7-yl]boronic acid is sourced from PubChem (CID 90364942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).