2-(2,5-dichlorobenzo[b]thiophen-3-yl)ethanethioamide

ID: ALA4474213

PubChem CID: 2824154

Max Phase: Preclinical

Molecular Formula: C10H7Cl2NS2

Molecular Weight: 276.21

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  NC(=S)Cc1c(Cl)sc2ccc(Cl)cc12

Standard InChI:  InChI=1S/C10H7Cl2NS2/c11-5-1-2-8-6(3-5)7(4-9(13)14)10(12)15-8/h1-3H,4H2,(H2,13,14)

Standard InChI Key:  OHTGCWFPCRJLDQ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 15 16  0  0  0  0  0  0  0  0999 V2000
    3.1807  -17.2600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1795  -18.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8876  -18.4885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8858  -16.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5944  -17.2564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5992  -18.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3836  -18.3294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8636  -17.6606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3758  -16.9975    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.6808  -17.6558    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.6407  -19.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0974  -19.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3544  -20.4913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2971  -19.5503    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4715  -18.4876    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  1  0
  8 10  1  0
  7 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
  2 15  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4474213

   2-(2,5-Dichloro-1-benzothiophen-3-yl)ethanethioamide

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: 276.21

Molecular Weight (Monoisotopic): 274.9397

AlogP: 4.04

#Rotatable Bonds: 2

Polar Surface Area: 26.02

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 1

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.57

CX Basic pKa: ┄

CX LogP: 3.94

CX LogD: 3.94

Aromatic Rings: 2

Heavy Atoms: 15

QED Weighted: 0.84

Np Likeness Score: -1.50

References

1. Ruiz V, Czyzyk DJ, Valhondo M, Jorgensen WL, Anderson KS..  (2019)  Novel allosteric covalent inhibitors of bifunctional Cryptosporidium hominis TS-DHFR from parasitic protozoa identified by virtual screening.,  29  (11): [PMID:30929953] [10.1016/j.bmcl.2019.03.022]

Source

Source(1):

• Scientific Literature