SID103905051

ID: ALA2000104

PubChem CID: 49830795

Max Phase: Preclinical

Molecular Formula: C16H14N2O3S2

Molecular Weight: 346.43

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCS(=O)(=O)c1ccc(-c2cncc3sc(C(N)=O)cc23)cc1

Standard InChI:  InChI=1S/C16H14N2O3S2/c1-2-23(20,21)11-5-3-10(4-6-11)13-8-18-9-15-12(13)7-14(22-15)16(17)19/h3-9H,2H2,1H3,(H2,17,19)

Standard InChI Key:  NHEQNFWGPSKRMJ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 23 25  0  0  0  0  0  0  0  0999 V2000
    1.1387    2.1904    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -2.6021    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8128   -2.6021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4628   -2.6021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    2.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.8085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -3.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -3.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0
  1 12  1  0
  2  3  2  0
  2  4  2  0
  2 14  1  0
  2 22  1  0
  5 19  2  0
  6 15  1  0
  6 16  2  0
  7 19  1  0
  8  9  1  0
  8 10  2  0
  8 13  1  0
  9 11  1  0
  9 15  2  0
 10 16  1  0
 11 17  2  0
 11 18  1  0
 12 13  2  0
 12 19  1  0
 14 20  2  0
 14 21  1  0
 17 20  1  0
 18 21  2  0
 22 23  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2000104

   4-(4-Ethylsulfonylphenyl)thieno[2,3-c]pyridine-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: 346.43

Molecular Weight (Monoisotopic): 346.0446

AlogP: 2.86

#Rotatable Bonds: 4

Polar Surface Area: 90.12

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.87

CX Basic pKa: 3.43

CX LogP: 1.61

CX LogD: 1.61

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.79

Np Likeness Score: -1.54

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays