SID103905052

ID: ALA2004072

PubChem CID: 49830796

Max Phase: Preclinical

Molecular Formula: C15H10FNO2S

Molecular Weight: 287.31

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC(=O)c1cc2c(-c3cccc(F)c3)cncc2s1

Standard InChI:  InChI=1S/C15H10FNO2S/c1-19-15(18)13-6-11-12(7-17-8-14(11)20-13)9-3-2-4-10(16)5-9/h2-8H,1H3

Standard InChI Key:  KYUYCTKUEHJRCI-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 20 22  0  0  0  0  0  0  0  0999 V2000
   -0.1435    0.8555    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734    4.8229    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    2.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    0.8085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0
  1  9  1  0
  2 17  1  0
  3 14  1  0
  3 20  1  0
  4 14  2  0
  5 12  1  0
  5 13  2  0
  6  7  1  0
  6  8  2  0
  6 10  1  0
  7 12  2  0
  8 11  1  0
  8 13  1  0
  9 10  2  0
  9 14  1  0
 11 15  1  0
 11 16  2  0
 15 17  2  0
 16 18  1  0
 17 19  1  0
 18 19  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA2004072

   Methyl 4-(3-fluorophenyl)thieno[2,3-c]pyridine-2-carboxylate

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: 287.31

Molecular Weight (Monoisotopic): 287.0416

AlogP: 3.89

#Rotatable Bonds: 2

Polar Surface Area: 39.19

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.32

CX LogP: 3.56

CX LogD: 3.56

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.67

Np Likeness Score: -1.38

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays