SID26728603

ID: ALA1547138

PubChem CID: 2805655

Max Phase: Preclinical

Molecular Formula: C11H12ClNOS

Molecular Weight: 241.74

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(NC1CCSC1)c1cccc(Cl)c1

Standard InChI:  InChI=1S/C11H12ClNOS/c12-9-3-1-2-8(6-9)11(14)13-10-4-5-15-7-10/h1-3,6,10H,4-5,7H2,(H,13,14)

Standard InChI Key:  SMUALVGEAPIQET-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 15 16  0  0  0  0  0  0  0  0999 V2000
   -2.2472    1.2993    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9452   -3.6827    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1037   -1.5882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5327   -1.5882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8182   -0.3507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8182   -1.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5327   -2.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5327    0.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1037    0.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5327    0.8868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2001   -2.8981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8652   -2.8981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1037    0.8868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8182    1.2993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1202   -3.6827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0
  2 11  1  0
  2 15  1  0
  3  6  2  0
  4  6  1  0
  4  7  1  0
  5  6  1  0
  5  8  2  0
  5  9  1  0
  7 11  1  0
  7 12  1  0
  8 10  1  0
  9 13  2  0
 10 14  2  0
 12 15  1  0
 13 14  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1547138

   3-chloro-N-tetrahydro-3-thiophenylbenzamide

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: 241.74

Molecular Weight (Monoisotopic): 241.0328

AlogP: 2.58

#Rotatable Bonds: 2

Polar Surface Area: 29.10

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.29

CX LogD: 2.29

Aromatic Rings: 1

Heavy Atoms: 15

QED Weighted: 0.86

Np Likeness Score: -1.85

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays