5-cyanothiophen-2-ylboronic acid

ID: ALA124663

Cas Number: 305832-67-1

PubChem CID: 4198743

Product Number: C137171, Order Now?

Max Phase: Preclinical

Molecular Formula: C5H4BNO2S

Molecular Weight: 152.97

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N#Cc1ccc(B(O)O)s1

Standard InChI:  InChI=1S/C5H4BNO2S/c7-3-4-1-2-5(10-4)6(8)9/h1-2,8-9H

Standard InChI Key:  ZEOMEPSYIIQIND-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 10 10  0  0  0  0  0  0  0  0999 V2000
   17.7559   -9.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4410   -9.6906    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.0911   -9.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8065   -8.4054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9831   -8.4391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9810   -9.5141    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
   16.3484   -8.9845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8387  -10.3267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8844   -9.4090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6787   -9.6367    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  2  0
  1  2  1  0
  1  6  1  0
  6  7  1  0
  2  3  1  0
  6  8  1  0
  3  4  2  0
  3  9  1  0
  4  5  1  0
  9 10  3  0
M  END

Alternative Forms

1. Parent:

   

   ALA124663

   5-Cyanothiophene-2-boronicacid(contains varying amounts of Anhydride)

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 152.97

Molecular Weight (Monoisotopic): 153.0056

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References

1. Inglis SR, Zervosen A, Woon EC, Gerards T, Teller N, Fischer DS, Luxen A, Schofield CJ..  (2009)  Synthesis and evaluation of 3-(dihydroxyboryl)benzoic acids as D,D-carboxypeptidase R39 inhibitors.,  52  (19): [PMID:19731939] [10.1021/jm9009718]

Source

Source(1):

• Scientific Literature