3-(4-Bromo-phenyl)-5-methylsulfanyl-thiophene-2-carboxylic acid

ID: ALA104437

Chembl Id: CHEMBL104437

PubChem CID: 474805

Max Phase: Preclinical

Molecular Formula: C12H9BrO2S2

Molecular Weight: 329.24

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C12H9BrO2S2/c1-16-10-6-9(11(17-10)12(14)15)7-2-4-8(13)5-3-7/h2-6H,1H3,(H,14,15)

Standard InChI Key:  SRSUXACQNABUKH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA104437

   3-(4-Bromophenyl)-5-methylthiothiophene-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: 329.24

Molecular Weight (Monoisotopic): 327.9227

AlogP: 4.60

#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: 4.75

CX LogD: 1.33

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.84

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