3-((Ethylthio)methyl)-4-methylquinolin-2(1H)-one

ID: ALA4756967

PubChem CID: 162656724

Max Phase: Preclinical

Molecular Formula: C13H15NOS

Molecular Weight: 233.34

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCSCc1c(C)c2ccccc2[nH]c1=O

Standard InChI:  InChI=1S/C13H15NOS/c1-3-16-8-11-9(2)10-6-4-5-7-12(10)14-13(11)15/h4-7H,3,8H2,1-2H3,(H,14,15)

Standard InChI Key:  BFSUBEZTFOQECI-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 16 17  0  0  0  0  0  0  0  0999 V2000
   20.2509  -10.5161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2497  -11.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9578  -11.7446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9560  -10.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6646  -10.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6680  -11.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3730  -11.7324    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0792  -11.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0758  -10.5068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3663  -10.0991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3618   -9.2819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7823  -10.0960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7880  -11.7301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.4912  -10.5024    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   25.1977  -10.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9066  -10.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  5 10  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
  9 12  1  0
  8 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4756967

   ---

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: 233.34

Molecular Weight (Monoisotopic): 233.0874

AlogP: 3.09

#Rotatable Bonds: 3

Polar Surface Area: 32.86

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.50

CX Basic pKa: ┄

CX LogP: 2.90

CX LogD: 2.90

Aromatic Rings: 2

Heavy Atoms: 16

QED Weighted: 0.88

Np Likeness Score: -1.03

References

1. Li J,Clark BR.  (2020)  Synthesis of Natural and Unnatural Quinolones Inhibiting the Growth and Motility of Bacteria.,  83  (10): [PMID:33047958] [10.1021/acs.jnatprod.0c00865]

Source

Source(1):

• Scientific Literature