3-[(4-fluorophenyl)ethynyl]benzo[b]thiophene-2-carboxylate

ID: ALA561895

Chembl Id: CHEMBL561895

PubChem CID: 42632240

Max Phase: Preclinical

Molecular Formula: C18H11FO2S

Molecular Weight: 310.35

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC(=O)c1sc2ccccc2c1C#Cc1ccc(F)cc1

Standard InChI:  InChI=1S/C18H11FO2S/c1-21-18(20)17-15(14-4-2-3-5-16(14)22-17)11-8-12-6-9-13(19)10-7-12/h2-7,9-10H,1H3

Standard InChI Key:  OMEZZKNOWSQMFV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA561895

   Methyl 3-[2-(4-fluorophenyl)ethynyl]-1-benzothiophene-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: 310.35

Molecular Weight (Monoisotopic): 310.0464

AlogP: 4.23

#Rotatable Bonds: 1

Polar Surface Area: 26.30

Molecular Species: ┄

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.25

CX LogD: 5.25

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.50

Np Likeness Score: -1.40

References

1. Queiroz MJ, Calhelha RC, Vale-Silva LA, Pinto E, São-José Nascimento M..  (2009)  Synthesis of novel 3-(aryl)benzothieno[2,3-c]pyran-1-ones from Sonogashira products and intramolecular cyclization: Antitumoral activity evaluation.,  44  (5): [PMID:19070942] [10.1016/j.ejmech.2008.11.002]

Source

Source(1):

• Scientific Literature