Ethyl 3-amino-4-oxo-4H-thieno[3,2-c]chromene-2-carboxylate

ID: ALA5280231

Chembl Id: CHEMBL5280231

Max Phase: Preclinical

Molecular Formula: C14H11NO4S

Molecular Weight: 289.31

Names and Identifiers

Canonical SMILES:  CCOC(=O)c1sc2c(c1N)c(=O)oc1ccccc12

Standard InChI:  InChI=1S/C14H11NO4S/c1-2-18-14(17)12-10(15)9-11(20-12)7-5-3-4-6-8(7)19-13(9)16/h3-6H,2,15H2,1H3

Standard InChI Key:  HHXXOKZONRLMLW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5280231

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 289.31

Molecular Weight (Monoisotopic): 289.0409

AlogP: 2.77

#Rotatable Bonds: 2

Polar Surface Area: 82.53

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.67

CX LogD: 3.67

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.58

Np Likeness Score: -0.66

References

1. Salehian F, Nadri H, Jalili-Baleh L, Youseftabar-Miri L, Abbas Bukhari SN, Foroumadi A, Tüylü Küçükkilinç T, Sharifzadeh M, Khoobi M..  (2021)  A review: Biologically active 3,4-heterocycle-fused coumarins.,  212  [PMID:33276991] [10.1016/j.ejmech.2020.113034]

Source

Source(1):

• Scientific Literature