1-chloro-3-methylsulfinyl-6,7-dihydro-5H-2-benzothiophen-4-one

ID: ALA5080678

Cas Number: 957942-34-6

PubChem CID: 2820901

Max Phase: Preclinical

Molecular Formula: C9H9ClO2S2

Molecular Weight: 248.76

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[S+]([O-])c1sc(Cl)c2c1C(=O)CCC2

Standard InChI:  InChI=1S/C9H9ClO2S2/c1-14(12)9-7-5(8(10)13-9)3-2-4-6(7)11/h2-4H2,1H3

Standard InChI Key:  PGSSJIDFZJTWLZ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 14 15  0  0  0  0  0  0  0  0999 V2000
    0.6113    0.3688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8248    1.1654    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2416    1.7486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6214    1.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1925    0.1187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0820   -0.2846    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9069    0.5312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1925   -0.7062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5901   -0.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6214    0.1187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9069    1.3559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9069   -1.1187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8035   -1.7486    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6214   -0.7062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  0
  2  4  1  0
  5  1  2  0
  1  6  1  0
  5  7  1  0
  8  5  1  0
  9  6  1  0
 10  7  1  0
  7 11  2  0
 12  8  1  0
  8  9  2  0
  9 13  1  0
 10 14  1  0
 14 12  1  0
M  CHG  2   2   1   3  -1
M  END

Alternative Forms

1. Parent:

   

   ALA5080678

   1-chloro-3-methylsulfinyl-6,7-dihydro-5H-2-benzothiophen-4-one

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 248.76

Molecular Weight (Monoisotopic): 247.9732

AlogP: 2.66

#Rotatable Bonds: 1

Polar Surface Area: 40.13

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 1.73

CX LogD: 1.73

Aromatic Rings: 1

Heavy Atoms: 14

QED Weighted: 0.72

Np Likeness Score: -0.27

References

1. Tang J, Dong B, Liu M, Liu S, Niu X, Gaughan C, Asthana A, Zhou H, Xu Z, Zhang G, Silverman RH, Huang H..  (2022)  Identification of Small Molecule Inhibitors of RNase L by Fragment-Based Drug Discovery.,  65  (2.0): [PMID:34841869] [10.1021/acs.jmedchem.1c01156]

Source

Source(1):

• Scientific Literature