2-(4-bromobenzylideneamino)thiophene-3-carbonitrile

ID: ALA5221122

Chembl Id: CHEMBL5221122

PubChem CID: 168299624

Max Phase: Preclinical

Molecular Formula: C12H7BrN2S

Molecular Weight: 291.17

Names and Identifiers

Canonical SMILES:  N#Cc1ccsc1/N=C/c1ccc(Br)cc1

Standard InChI:  InChI=1S/C12H7BrN2S/c13-11-3-1-9(2-4-11)8-15-12-10(7-14)5-6-16-12/h1-6,8H/b15-8+

Standard InChI Key:  NTLDAYHCEXLIOQ-OVCLIPMQSA-N

Alternative Forms

1. Parent:

   

   ALA5221122

   ---

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: 291.17

Molecular Weight (Monoisotopic): 289.9513

AlogP: 4.13

#Rotatable Bonds: 2

Polar Surface Area: 36.15

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.42

CX LogD: 4.42

Aromatic Rings: 2

Heavy Atoms: 16

QED Weighted: 0.77

Np Likeness Score: -1.79

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