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

C7H10BNO3S — CID 2671

IUPAC[(2-thiophen-2-ylacetyl)amino]methylboronic acid
SMILESO=C(Cc1cccs1)NCB(O)O
InChIInChI=1S/C7H10BNO3S/c10-7(9-5-8(11)12)4-6-2-1-3-13-6/h1-3,11-12H,4-5H2,(H,9,10)
InChIKeyVXAPSUDMBNWYNC-UHFFFAOYSA-N
MW199.04 g/mol
LogP-0.58
Rot. Bonds4

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

[(2-thiophen-2-ylacetyl)amino]methylboronic acid (PubChem CID 2671) has the molecular formula C7H10BNO3S and a molecular weight of 199.04 g/mol. Its IUPAC name is [(2-thiophen-2-ylacetyl)amino]methylboronic acid.

Molecular Properties

Compound Name[(2-thiophen-2-ylacetyl)amino]methylboronic acid
PubChem CID2671
Molecular FormulaC7H10BNO3S
Molecular Weight199.04 g/mol
Exact Mass199.05
IUPAC Name[(2-thiophen-2-ylacetyl)amino]methylboronic acid
SMILESO=C(Cc1cccs1)NCB(O)O
InChIInChI=1S/C7H10BNO3S/c10-7(9-5-8(11)12)4-6-2-1-3-13-6/h1-3,11-12H,4-5H2,(H,9,10)
InChIKeyVXAPSUDMBNWYNC-UHFFFAOYSA-N
XLogP-0.58
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.04
LogP ≤ 5-0.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

Thiophen-2-acetamide
CID 78208
Icosa-5,8,11,14-tetraenoic acid (2-thiophen-2-yl-ethyl)-amide
CID 10949701
2-[2-[(2-Thiophen-2-ylacetyl)amino]acetyl]sulfanylacetic acid
CID 122180360
N-cyclopentyl-2-(2-thienyl)acetamide
CID 669859
CID 23585868
CID 23585868
N-(3-methylbutyl)-2-thiophen-2-ylacetamide
CID 670146
[(2-Thiophen-2-ylacetyl)amino]boronic acid
CID 118718023
2-Thiopheneacetamide, N-isobutyl-
CID 836216
N-butyl-2-thiophen-2-ylacetamide
CID 1819347
2-Thiopheneacetamide, N-pentyl-
CID 2445132
N-(ethylpropyl)-2-(2-thienyl)acetamide
CID 670789
N-[2-(dimethylamino)ethyl]-2-(thiophen-2-yl)acetamide
CID 803009

Frequently Asked Questions

What is the IUPAC name of [(2-thiophen-2-ylacetyl)amino]methylboronic acid?
The IUPAC name of [(2-thiophen-2-ylacetyl)amino]methylboronic acid (CID 2671) is [(2-thiophen-2-ylacetyl)amino]methylboronic acid.
What is the SMILES notation for [(2-thiophen-2-ylacetyl)amino]methylboronic acid?
The canonical SMILES for [(2-thiophen-2-ylacetyl)amino]methylboronic acid is O=C(Cc1cccs1)NCB(O)O.
What is the InChIKey of [(2-thiophen-2-ylacetyl)amino]methylboronic acid?
The InChIKey is VXAPSUDMBNWYNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10BNO3S/c10-7(9-5-8(11)12)4-6-2-1-3-13-6/h1-3,11-12H,4-5H2,(H,9,10).
What are the key properties of [(2-thiophen-2-ylacetyl)amino]methylboronic acid?
[(2-thiophen-2-ylacetyl)amino]methylboronic acid has a molecular weight of 199.04 g/mol, XLogP of -0.58, 4 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]methylboronic acid is sourced from PubChem (CID 2671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).