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

ID: ALA2297194

Chembl Id: CHEMBL2297194

PubChem CID: 71722048

Max Phase: Preclinical

Molecular Formula: C14H12O2S

Molecular Weight: 244.31

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(/C=C/C(=O)c2ccsc2)cc1

Standard InChI:  InChI=1S/C14H12O2S/c1-16-13-5-2-11(3-6-13)4-7-14(15)12-8-9-17-10-12/h2-10H,1H3/b7-4+

Standard InChI Key:  KUVRNQACLXFTDH-QPJJXVBHSA-N

Alternative Forms

1. Parent:

   

   ALA2297194

   (2e)-3-(4-Methoxyphenyl)-1-(thiophen-3-yl) prop-2-en-1-one

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: 244.31

Molecular Weight (Monoisotopic): 244.0558

AlogP: 3.65

#Rotatable Bonds: 4

Polar Surface Area: 26.30

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.51

CX LogD: 3.51

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.61

Np Likeness Score: -0.95

References

1. Raj CGD, Sarojini BK, Hegde S, Sreenivasa S, Ravikumar YS, Bhanuprakash V, Revanaiah Y, Ragavendra R.  (2013)  In vitro biological activities of new heterocyclic chalcone derivatives,  22  (5): [10.1007/s00044-012-0193-9]

Source

Source(1):

• Scientific Literature