2-(3,4,5-trimethoxybenzylideneamino)thiophene-3-carbonitrile

ID: ALA5220825

Chembl Id: CHEMBL5220825

PubChem CID: 168299879

Max Phase: Preclinical

Molecular Formula: C15H14N2O3S

Molecular Weight: 302.36

Names and Identifiers

Canonical SMILES:  COc1cc(/C=N/c2sccc2C#N)cc(OC)c1OC

Standard InChI:  InChI=1S/C15H14N2O3S/c1-18-12-6-10(7-13(19-2)14(12)20-3)9-17-15-11(8-16)4-5-21-15/h4-7,9H,1-3H3/b17-9+

Standard InChI Key:  QDFHEFKPTKWLLU-RQZCQDPDSA-N

Alternative Forms

1. Parent:

   

   ALA5220825

   ---

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: 302.36

Molecular Weight (Monoisotopic): 302.0725

AlogP: 3.40

#Rotatable Bonds: 5

Polar Surface Area: 63.84

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.18

CX LogD: 3.18

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.79

Np Likeness Score: -1.00

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