SID56322902

ID: ALA1447783

Chembl Id: CHEMBL1447783

Cas Number: 6377-40-8

PubChem CID: 881135

Max Phase: Preclinical

Molecular Formula: C15H10N2O3S

Molecular Weight: 298.32

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Nc1cccc(N2C(=O)C=CC2=O)c1)c1cccs1

Standard InChI:  InChI=1S/C15H10N2O3S/c18-13-6-7-14(19)17(13)11-4-1-3-10(9-11)16-15(20)12-5-2-8-21-12/h1-9H,(H,16,20)

Standard InChI Key:  AQYIHFNHIHSZAH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1447783

   N-[3-(2,5-dioxopyrrol-1-yl)phenyl]thiophene-2-carboxamide

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: 298.32

Molecular Weight (Monoisotopic): 298.0412

AlogP: 2.43

#Rotatable Bonds: 3

Polar Surface Area: 66.48

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.25

CX LogD: 2.25

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.88

Np Likeness Score: -1.99

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays