[3-(2-aminoethyl)-1-benzothiophen-5-yl]boronic acid

C10H12BNO2S — CID 90365008

IUPAC[3-(2-aminoethyl)-1-benzothiophen-5-yl]boronic acid
SMILESNCCc1csc2ccc(B(O)O)cc12
InChIInChI=1S/C10H12BNO2S/c12-4-3-7-6-15-10-2-1-8(11(13)14)5-9(7)10/h1-2,5-6,13-14H,3-4,12H2
InChIKeyUMPOLSWOONZKDQ-UHFFFAOYSA-N
MW221.09 g/mol
LogP0.08
Rot. Bonds3

About [3-(2-aminoethyl)-1-benzothiophen-5-yl]boronic acid

[3-(2-aminoethyl)-1-benzothiophen-5-yl]boronic acid (PubChem CID 90365008) has the molecular formula C10H12BNO2S and a molecular weight of 221.09 g/mol. Its IUPAC name is [3-(2-aminoethyl)-1-benzothiophen-5-yl]boronic acid.

Molecular Properties

Compound Name[3-(2-aminoethyl)-1-benzothiophen-5-yl]boronic acid
PubChem CID90365008
Molecular FormulaC10H12BNO2S
Molecular Weight221.09 g/mol
Exact Mass221.07
IUPAC Name[3-(2-aminoethyl)-1-benzothiophen-5-yl]boronic acid
SMILESNCCc1csc2ccc(B(O)O)cc12
InChIInChI=1S/C10H12BNO2S/c12-4-3-7-6-15-10-2-1-8(11(13)14)5-9(7)10/h1-2,5-6,13-14H,3-4,12H2
InChIKeyUMPOLSWOONZKDQ-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 [3-(2-aminoethyl)-1-benzothiophen-5-yl]boronic acid?
The IUPAC name of [3-(2-aminoethyl)-1-benzothiophen-5-yl]boronic acid (CID 90365008) is [3-(2-aminoethyl)-1-benzothiophen-5-yl]boronic acid.
What is the SMILES notation for [3-(2-aminoethyl)-1-benzothiophen-5-yl]boronic acid?
The canonical SMILES for [3-(2-aminoethyl)-1-benzothiophen-5-yl]boronic acid is NCCc1csc2ccc(B(O)O)cc12.
What is the InChIKey of [3-(2-aminoethyl)-1-benzothiophen-5-yl]boronic acid?
The InChIKey is UMPOLSWOONZKDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BNO2S/c12-4-3-7-6-15-10-2-1-8(11(13)14)5-9(7)10/h1-2,5-6,13-14H,3-4,12H2.
What are the key properties of [3-(2-aminoethyl)-1-benzothiophen-5-yl]boronic acid?
[3-(2-aminoethyl)-1-benzothiophen-5-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 [3-(2-aminoethyl)-1-benzothiophen-5-yl]boronic acid is sourced from PubChem (CID 90365008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).