2-(benzylideneamino)thiophene-3-carbonitrile

ID: ALA5219810

Cas Number: 338777-43-8

PubChem CID: 9637295

Max Phase: Preclinical

Molecular Formula: C12H8N2S

Molecular Weight: 212.28

Names and Identifiers

Canonical SMILES:  N#Cc1ccsc1/N=C/c1ccccc1

Standard InChI:  InChI=1S/C12H8N2S/c13-8-11-6-7-15-12(11)14-9-10-4-2-1-3-5-10/h1-7,9H/b14-9+

Standard InChI Key:  JEYBJXWNEMEKFD-NTEUORMPSA-N

Molfile:  

 
     RDKit          2D

 15 16  0  0  0  0  0  0  0  0999 V2000
    0.2971   -0.1689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4172   -0.5815    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1319   -0.1689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8853   -0.5044    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4372    0.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0249    0.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2181    0.6511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6349    1.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0519    1.8174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0113   -0.5812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7256   -0.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4372   -0.5808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4372   -1.4057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7274   -1.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0113   -1.4094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  4  3  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  3  2  0
  8  7  1  0
  8  9  3  0
  1 10  1  0
 11 10  2  0
 12 11  1  0
 13 12  2  0
 14 13  1  0
 15 14  2  0
 10 15  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5219810

   2-{[(E)-phenylmethylidene]amino}-3-thiophenecarbonitrile

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 212.28

Molecular Weight (Monoisotopic): 212.0408

AlogP: 3.37

#Rotatable Bonds: 2

Polar Surface Area: 36.15

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.65

CX LogD: 3.65

Aromatic Rings: 2

Heavy Atoms: 15

QED Weighted: 0.70

Np Likeness Score: -1.74

References

1. Duvauchelle V, Meffre P, Benfodda Z..  (2022)  Recent contribution of medicinally active 2-aminothiophenes: A privileged scaffold for drug discovery.,  238  [PMID:35696863] [10.1016/j.ejmech.2022.114502]

Source

Source(1):

• Scientific Literature