3-(2-Pyrimidylthio)benzo[b]selenophene-2-carboxylic acid ethyl ester

ID: ALA1812643

PubChem CID: 53377146

Max Phase: Preclinical

Molecular Formula: C15H12N2O2SSe

Molecular Weight: 363.30

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)c1[se]c2ccccc2c1Sc1ncccn1

Standard InChI:  InChI=1S/C15H12N2O2SSe/c1-2-19-14(18)13-12(20-15-16-8-5-9-17-15)10-6-3-4-7-11(10)21-13/h3-9H,2H2,1H3

Standard InChI Key:  KLAHLNAEWIVLMX-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 21 23  0  0  0  0  0  0  0  0999 V2000
   -0.6972   -1.7458    0.0000 Se  0  0  0  0  0  2  0  0  0  0  0  0
   -1.3625   -1.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1041   -0.4744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2791   -0.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0276   -1.2638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6534    0.1411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4611   -0.0268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7195   -0.8103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1702   -1.4258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7559   -1.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9238   -2.3299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3392   -0.9388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2088    0.1872    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2049    0.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0299    0.8996    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4437    1.6133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0324    2.3285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2074    2.3299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2063    1.6162    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1361   -1.1524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7195   -0.5690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  1  5  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  2  9  2  0
  3  6  2  0
 10 11  2  0
 10 12  1  0
  5 10  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 14 19  2  0
 13 14  1  0
  4 13  1  0
 20 21  1  0
 12 20  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1812643

   Ethyl 3-pyrimidin-2-ylsulfanyl-1-benzoselenophene-2-carboxylate

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: 363.30

Molecular Weight (Monoisotopic): 363.9785

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References

1. Arsenyan P, Paegle E, Belyakov S, Shestakova I, Jaschenko E, Domracheva I, Popelis J..  (2011)  Synthesis, structure and cytotoxicity of 3-C, N, S, Se substituted benzo[b]selenophene derivatives.,  46  (8): [PMID:21621884] [10.1016/j.ejmech.2011.05.008]

Source

Source(1):

• Scientific Literature