[(2-thiophen-2-ylacetyl)amino]boronic acid

C6H8BNO3S — CID 118718023

IUPAC[(2-thiophen-2-ylacetyl)amino]boronic acid
SMILESO=C(Cc1cccs1)NB(O)O
InChIInChI=1S/C6H8BNO3S/c9-6(8-7(10)11)4-5-2-1-3-12-5/h1-3,10-11H,4H2,(H,8,9)
InChIKeyKXAXIUQKCPYNKV-UHFFFAOYSA-N
MW185.01 g/mol
LogP-0.62
Rot. Bonds3

About [(2-thiophen-2-ylacetyl)amino]boronic acid

[(2-thiophen-2-ylacetyl)amino]boronic acid (PubChem CID 118718023) has the molecular formula C6H8BNO3S and a molecular weight of 185.01 g/mol. Its IUPAC name is [(2-thiophen-2-ylacetyl)amino]boronic acid.

Molecular Properties

Compound Name[(2-thiophen-2-ylacetyl)amino]boronic acid
PubChem CID118718023
Molecular FormulaC6H8BNO3S
Molecular Weight185.01 g/mol
Exact Mass185.03
IUPAC Name[(2-thiophen-2-ylacetyl)amino]boronic acid
SMILESO=C(Cc1cccs1)NB(O)O
InChIInChI=1S/C6H8BNO3S/c9-6(8-7(10)11)4-5-2-1-3-12-5/h1-3,10-11H,4H2,(H,8,9)
InChIKeyKXAXIUQKCPYNKV-UHFFFAOYSA-N
XLogP-0.62
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.01
LogP ≤ 5-0.62
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-thiophen-2-ylacetyl)amino]boronic acid?
The IUPAC name of [(2-thiophen-2-ylacetyl)amino]boronic acid (CID 118718023) is [(2-thiophen-2-ylacetyl)amino]boronic acid.
What is the SMILES notation for [(2-thiophen-2-ylacetyl)amino]boronic acid?
The canonical SMILES for [(2-thiophen-2-ylacetyl)amino]boronic acid is O=C(Cc1cccs1)NB(O)O.
What is the InChIKey of [(2-thiophen-2-ylacetyl)amino]boronic acid?
The InChIKey is KXAXIUQKCPYNKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8BNO3S/c9-6(8-7(10)11)4-5-2-1-3-12-5/h1-3,10-11H,4H2,(H,8,9).
What are the key properties of [(2-thiophen-2-ylacetyl)amino]boronic acid?
[(2-thiophen-2-ylacetyl)amino]boronic acid has a molecular weight of 185.01 g/mol, XLogP of -0.62, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-thiophen-2-ylacetyl)amino]boronic acid is sourced from PubChem (CID 118718023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).