6-fluoro-2-(4-(trifluoromethyl)phenyl)-4H-thiochromen-4-one 1,1-dioxide

ID: ALA5177826

PubChem CID: 162538689

Max Phase: Preclinical

Molecular Formula: C16H8F4O3S

Molecular Weight: 356.30

Names and Identifiers

Canonical SMILES:  O=C1C=C(c2ccc(C(F)(F)F)cc2)S(=O)(=O)c2ccc(F)cc21

Standard InChI:  InChI=1S/C16H8F4O3S/c17-11-5-6-14-12(7-11)13(21)8-15(24(14,22)23)9-1-3-10(4-2-9)16(18,19)20/h1-8H

Standard InChI Key:  UNGRGOXVSCHUCG-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   -2.1413    1.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4294    1.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1396   -0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8559    0.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5706    1.4436    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7148    1.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    1.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7148   -0.2063    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7148    2.2692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292    0.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1413   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1413   -1.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4310   -1.4432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -1.0351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8559   -1.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5706   -1.0314    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8559   -2.2692    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5706   -1.8565    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1281   -0.9223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3030   -0.9223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
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  4  3  2  0
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 11 23  2  0
 11 24  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA5177826

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 356.30

Molecular Weight (Monoisotopic): 356.0130

AlogP: 3.86

#Rotatable Bonds: 1

Polar Surface Area: 51.21

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.44

CX LogD: 3.44

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.58

Np Likeness Score: -0.85

References

1. Gupta O, Pradhan T, Bhatia R, Monga V..  (2021)  Recent advancements in anti-leishmanial research: Synthetic strategies and structural activity relationships.,  223  [PMID:34171661] [10.1016/j.ejmech.2021.113606]

Source

Source(1):

• Scientific Literature