6-(5-methylthiophen-2-yl)-2H-chromen-2-one

ID: ALA3975017

PubChem CID: 134153484

Max Phase: Preclinical

Molecular Formula: C14H10O2S

Molecular Weight: 242.30

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(-c2ccc3oc(=O)ccc3c2)s1

Standard InChI:  InChI=1S/C14H10O2S/c1-9-2-6-13(17-9)11-3-5-12-10(8-11)4-7-14(15)16-12/h2-8H,1H3

Standard InChI Key:  HJCFEOGFVGBOHS-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 17 19  0  0  0  0  0  0  0  0999 V2000
    2.6318   -3.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6306   -4.3896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3387   -4.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3369   -3.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0455   -3.5664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0489   -4.3916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7612   -4.7990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4748   -4.3858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4714   -3.5606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7545   -3.1486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1836   -4.7924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9284   -3.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8426   -2.3496    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0434   -2.1795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6350   -2.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1820   -3.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7110   -1.4329    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
  8 11  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 12  2  0
  1 12  1  0
 14 17  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3975017

   ---

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: 242.30

Molecular Weight (Monoisotopic): 242.0402

AlogP: 3.83

#Rotatable Bonds: 1

Polar Surface Area: 30.21

Molecular Species: ┄

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.85

CX LogD: 3.85

Aromatic Rings: 3

Heavy Atoms: 17

QED Weighted: 0.61

Np Likeness Score: -0.62

References

1. Kinoshita M, Negishi M, Sakai H, Hirano T, Mori S, Fujii S, Kagechika H, Tanatani A..  (2016)  Development of 6-arylcoumarins as nonsteroidal progesterone antagonists. Structure-activity relationships and fluorescence properties.,  24  (21): [PMID:27665178] [10.1016/j.bmc.2016.09.020]

Source

Source(1):

• Scientific Literature