ethyl 2-(5,6-diethylthieno[2,3-d]pyrimidin-4-ylthio)acetate

ID: ALA4549547

PubChem CID: 155550358

Max Phase: Preclinical

Molecular Formula: C14H18N2O2S2

Molecular Weight: 310.44

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCOC(=O)CSc1ncnc2sc(CC)c(CC)c12

Standard InChI:  InChI=1S/C14H18N2O2S2/c1-4-9-10(5-2)20-14-12(9)13(15-8-16-14)19-7-11(17)18-6-3/h8H,4-7H2,1-3H3

Standard InChI Key:  ZIPWBZIIUIVDJA-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 20 21  0  0  0  0  0  0  0  0999 V2000
   18.1263   -9.3193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8316   -8.9148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8316   -8.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1263   -7.6849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4210   -8.9148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4165   -8.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6380   -7.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1613   -8.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6453   -9.1715    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.1274   -6.8677    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.3812   -7.0736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3441   -8.5177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5810   -6.9081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9394   -9.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8357   -6.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8368   -5.6429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1296   -5.2333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5450   -5.2352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2522   -5.6448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9605   -5.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0
  5  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  1  0
  4 10  1  0
  7 11  1  0
  8 12  1  0
 11 13  1  0
 12 14  1  0
 10 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4549547

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 310.44

Molecular Weight (Monoisotopic): 310.0810

AlogP: 3.47

#Rotatable Bonds: 6

Polar Surface Area: 52.08

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.41

CX LogP: 4.23

CX LogD: 4.23

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.46

Np Likeness Score: -1.66

References

1. Ali EMH, Abdel-Maksoud MS, Oh CH..  (2019)  Thieno[2,3-d]pyrimidine as a promising scaffold in medicinal chemistry: Recent advances.,  27  (7): [PMID:30826188] [10.1016/j.bmc.2019.02.044]

Source

Source(1):

• Scientific Literature