3-Amino-6-(4-bromo-phenyl)-4-oxo-4H-thieno[3,2-c]pyran-2-carboxylic acid ethyl ester

ID: ALA321635

Chembl Id: CHEMBL321635

PubChem CID: 474812

Max Phase: Preclinical

Molecular Formula: C16H12BrNO4S

Molecular Weight: 394.25

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)c1sc2cc(-c3ccc(Br)cc3)oc(=O)c2c1N

Standard InChI:  InChI=1S/C16H12BrNO4S/c1-2-21-16(20)14-13(18)12-11(23-14)7-10(22-15(12)19)8-3-5-9(17)6-4-8/h3-7H,2,18H2,1H3

Standard InChI Key:  WUEFEJKTHSVLDY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA321635

   Ethyl 3-amino-6-(4-bromophenyl)-4-oxo-thieno[3,2-c]pyran-2-carboxylate

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: 394.25

Molecular Weight (Monoisotopic): 392.9670

AlogP: 4.04

#Rotatable Bonds: 3

Polar Surface Area: 82.53

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.00

CX LogD: 5.00

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.68

Np Likeness Score: -0.71

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