(E)-1-(4-aminophenyl)-3-(thiophen-2-yl)prop-2-en-1-one

ID: ALA4537771

Cas Number: 184774-59-2

PubChem CID: 12332119

Max Phase: Preclinical

Molecular Formula: C13H11NOS

Molecular Weight: 229.30

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Nc1ccc(C(=O)/C=C/c2cccs2)cc1

Standard InChI:  InChI=1S/C13H11NOS/c14-11-5-3-10(4-6-11)13(15)8-7-12-2-1-9-16-12/h1-9H,14H2/b8-7+

Standard InChI Key:  HHVJZBJZYSXOBE-BQYQJAHWSA-N

Molfile:  

 
     RDKit          2D

 16 17  0  0  0  0  0  0  0  0999 V2000
   13.9376  -11.2712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6746  -11.6420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3657  -11.1898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8916  -10.4483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1027  -11.5606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2288  -11.6844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5102  -11.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7973  -11.6942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8029  -12.5190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5174  -12.9266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2303  -12.5093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0900  -12.9321    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2398  -12.3736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0554  -12.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4262  -11.7614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8397  -11.1812    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  1  4  2  0
  3  5  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
  6 11  2  0
  9 12  1  0
  1  6  1  0
  5 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16  5  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4537771

   (2E)-1-(4-aminophenyl)-3-(thiophen-2-yl)prop-2-en-1-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: 229.30

Molecular Weight (Monoisotopic): 229.0561

AlogP: 3.23

#Rotatable Bonds: 3

Polar Surface Area: 43.09

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.08

CX LogP: 2.97

CX LogD: 2.97

Aromatic Rings: 2

Heavy Atoms: 16

QED Weighted: 0.50

Np Likeness Score: -1.30

References

1.  (2016)  7  (8): [10.1039/C6MD00169F]

Source

Source(1):

• Scientific Literature