[5-[[bis(2-hydroxyethyl)amino]methyl]-1-benzothiophen-2-yl]boronic acid

C13H18BNO4S — CID 23655488

IUPAC[5-[[bis(2-hydroxyethyl)amino]methyl]-1-benzothiophen-2-yl]boronic acid
SMILESOCCN(CCO)Cc1ccc2sc(B(O)O)cc2c1
InChIInChI=1S/C13H18BNO4S/c16-5-3-15(4-6-17)9-10-1-2-12-11(7-10)8-13(20-12)14(18)19/h1-2,7-8,16-19H,3-6,9H2
InChIKeyZCHQBQNKHHGUIG-UHFFFAOYSA-N
MW295.17 g/mol
LogP-0.63
Rot. Bonds7

About [5-[[bis(2-hydroxyethyl)amino]methyl]-1-benzothiophen-2-yl]boronic acid

[5-[[bis(2-hydroxyethyl)amino]methyl]-1-benzothiophen-2-yl]boronic acid (PubChem CID 23655488) has the molecular formula C13H18BNO4S and a molecular weight of 295.17 g/mol. Its IUPAC name is [5-[[bis(2-hydroxyethyl)amino]methyl]-1-benzothiophen-2-yl]boronic acid.

Molecular Properties

Compound Name[5-[[bis(2-hydroxyethyl)amino]methyl]-1-benzothiophen-2-yl]boronic acid
PubChem CID23655488
Molecular FormulaC13H18BNO4S
Molecular Weight295.17 g/mol
Exact Mass295.10
IUPAC Name[5-[[bis(2-hydroxyethyl)amino]methyl]-1-benzothiophen-2-yl]boronic acid
SMILESOCCN(CCO)Cc1ccc2sc(B(O)O)cc2c1
InChIInChI=1S/C13H18BNO4S/c16-5-3-15(4-6-17)9-10-1-2-12-11(7-10)8-13(20-12)14(18)19/h1-2,7-8,16-19H,3-6,9H2
InChIKeyZCHQBQNKHHGUIG-UHFFFAOYSA-N
XLogP-0.63
TPSA84.16 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.17
LogP ≤ 5-0.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-[[bis(2-hydroxyethyl)amino]methyl]-1-benzothiophen-2-yl]boronic acid?
The IUPAC name of [5-[[bis(2-hydroxyethyl)amino]methyl]-1-benzothiophen-2-yl]boronic acid (CID 23655488) is [5-[[bis(2-hydroxyethyl)amino]methyl]-1-benzothiophen-2-yl]boronic acid.
What is the SMILES notation for [5-[[bis(2-hydroxyethyl)amino]methyl]-1-benzothiophen-2-yl]boronic acid?
The canonical SMILES for [5-[[bis(2-hydroxyethyl)amino]methyl]-1-benzothiophen-2-yl]boronic acid is OCCN(CCO)Cc1ccc2sc(B(O)O)cc2c1.
What is the InChIKey of [5-[[bis(2-hydroxyethyl)amino]methyl]-1-benzothiophen-2-yl]boronic acid?
The InChIKey is ZCHQBQNKHHGUIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BNO4S/c16-5-3-15(4-6-17)9-10-1-2-12-11(7-10)8-13(20-12)14(18)19/h1-2,7-8,16-19H,3-6,9H2.
What are the key properties of [5-[[bis(2-hydroxyethyl)amino]methyl]-1-benzothiophen-2-yl]boronic acid?
[5-[[bis(2-hydroxyethyl)amino]methyl]-1-benzothiophen-2-yl]boronic acid has a molecular weight of 295.17 g/mol, XLogP of -0.63, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[bis(2-hydroxyethyl)amino]methyl]-1-benzothiophen-2-yl]boronic acid is sourced from PubChem (CID 23655488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).