5-Methylsulfanyl-3-p-tolyl-thiophene-2-carboxylic acid

ID: ALA322164

Chembl Id: CHEMBL322164

PubChem CID: 474807

Max Phase: Preclinical

Molecular Formula: C13H12O2S2

Molecular Weight: 264.37

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CSc1cc(-c2ccc(C)cc2)c(C(=O)O)s1

Standard InChI:  InChI=1S/C13H12O2S2/c1-8-3-5-9(6-4-8)10-7-11(16-2)17-12(10)13(14)15/h3-7H,1-2H3,(H,14,15)

Standard InChI Key:  LUJHRHCZCLRSSC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA322164

   5-Methylsulfanyl-3-(p-tolyl)thiophene-2-carboxylic acid

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: 264.37

Molecular Weight (Monoisotopic): 264.0279

AlogP: 4.14

#Rotatable Bonds: 3

Polar Surface Area: 37.30

Molecular Species: ACID

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.31

CX Basic pKa: ┄

CX LogP: 4.50

CX LogD: 1.07

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.85

Np Likeness Score: -0.59

References

1. Ram VJ, Goel A, Shukla P, Kapil A.  (1997)  Synthesis of thiophenes and thieno[3,2-c]pyran-4-ones as antileishmanial and antifungal agents,  7  (24): [10.1016/S0960-894X(97)10153-6]

Source

Source(1):

• Scientific Literature