SID49729043

ID: ALA2138803

PubChem CID: 2364705

Max Phase: Preclinical

Molecular Formula: C12H11NO3S2

Molecular Weight: 281.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(COC(=O)c1cccs1)NCc1cccs1

Standard InChI:  InChI=1S/C12H11NO3S2/c14-11(13-7-9-3-1-5-17-9)8-16-12(15)10-4-2-6-18-10/h1-6H,7-8H2,(H,13,14)

Standard InChI Key:  VWNPGTLKFBBQSZ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 18 19  0  0  0  0  0  0  0  0999 V2000
   -0.7500   -1.0323    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9170   -9.9872    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0157   -3.6164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8218   -2.1229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0893   -6.3260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1626   -7.4186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6281   -2.2462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135    0.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4298  -10.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2830   -6.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8954   -4.8324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135    0.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5502   -8.7888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9534  -11.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3805  -11.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1669  -12.2954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0
  1 13  1  0
  2 10  1  0
  2 17  1  0
  3  8  1  0
  3 12  1  0
  4  8  2  0
  5 11  2  0
  6 11  1  0
  6 15  1  0
  7  8  1  0
  7  9  2  0
  9 14  1  0
 10 15  1  0
 10 16  2  0
 11 12  1  0
 13 14  2  0
 16 18  1  0
 17 18  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA2138803

   Thiophene-2-carboxylic acid [(thiophen-2-ylmethyl)-carbamoyl]-methyl ester

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: 281.36

Molecular Weight (Monoisotopic): 281.0180

AlogP: 2.28

#Rotatable Bonds: 5

Polar Surface Area: 55.40

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.59

CX Basic pKa: ┄

CX LogP: 2.42

CX LogD: 2.42

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.86

Np Likeness Score: -2.50

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays