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

C11H14BNOS — CID 123988662

IUPAC[3-(2-aminoethyl)-1-benzothiophen-5-yl]-methylborinic acid
SMILESCB(O)c1ccc2scc(CCN)c2c1
InChIInChI=1S/C11H14BNOS/c1-12(14)9-2-3-11-10(6-9)8(4-5-13)7-15-11/h2-3,6-7,14H,4-5,13H2,1H3
InChIKeyDGPKZPIUWNURLA-UHFFFAOYSA-N
MW219.12 g/mol
LogP1.22
Rot. Bonds3

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

[3-(2-aminoethyl)-1-benzothiophen-5-yl]-methylborinic acid (PubChem CID 123988662) has the molecular formula C11H14BNOS and a molecular weight of 219.12 g/mol. Its IUPAC name is [3-(2-aminoethyl)-1-benzothiophen-5-yl]-methylborinic acid.

Molecular Properties

Compound Name[3-(2-aminoethyl)-1-benzothiophen-5-yl]-methylborinic acid
PubChem CID123988662
Molecular FormulaC11H14BNOS
Molecular Weight219.12 g/mol
Exact Mass219.09
IUPAC Name[3-(2-aminoethyl)-1-benzothiophen-5-yl]-methylborinic acid
SMILESCB(O)c1ccc2scc(CCN)c2c1
InChIInChI=1S/C11H14BNOS/c1-12(14)9-2-3-11-10(6-9)8(4-5-13)7-15-11/h2-3,6-7,14H,4-5,13H2,1H3
InChIKeyDGPKZPIUWNURLA-UHFFFAOYSA-N
XLogP1.22
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.12
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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]-methylborinic acid?
The IUPAC name of [3-(2-aminoethyl)-1-benzothiophen-5-yl]-methylborinic acid (CID 123988662) is [3-(2-aminoethyl)-1-benzothiophen-5-yl]-methylborinic acid.
What is the SMILES notation for [3-(2-aminoethyl)-1-benzothiophen-5-yl]-methylborinic acid?
The canonical SMILES for [3-(2-aminoethyl)-1-benzothiophen-5-yl]-methylborinic acid is CB(O)c1ccc2scc(CCN)c2c1.
What is the InChIKey of [3-(2-aminoethyl)-1-benzothiophen-5-yl]-methylborinic acid?
The InChIKey is DGPKZPIUWNURLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BNOS/c1-12(14)9-2-3-11-10(6-9)8(4-5-13)7-15-11/h2-3,6-7,14H,4-5,13H2,1H3.
What are the key properties of [3-(2-aminoethyl)-1-benzothiophen-5-yl]-methylborinic acid?
[3-(2-aminoethyl)-1-benzothiophen-5-yl]-methylborinic acid has a molecular weight of 219.12 g/mol, XLogP of 1.22, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-aminoethyl)-1-benzothiophen-5-yl]-methylborinic acid is sourced from PubChem (CID 123988662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).