2-Furan-2-yl-1-morpholin-4-yl-ethanethione

ID: ALA1096734

PubChem CID: 46887262

Max Phase: Preclinical

Molecular Formula: C10H13NO2S

Molecular Weight: 211.29

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  S=C(Cc1ccco1)N1CCOCC1

Standard InChI:  InChI=1S/C10H13NO2S/c14-10(8-9-2-1-5-13-9)11-3-6-12-7-4-11/h1-2,5H,3-4,6-8H2

Standard InChI Key:  MYYAFVAFPSXRMO-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 14 15  0  0  0  0  0  0  0  0999 V2000
    5.2716  -12.1755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9846  -11.7603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7006  -12.1701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4135  -11.7549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1343  -12.1658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8451  -11.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8463  -10.9287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1304  -10.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4134  -10.9301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7037  -12.9951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5174  -11.8437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9676  -12.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3828  -13.1718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1891  -12.9971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  9  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  3 10  2  0
  1 11  2  0
  2  3  1  0
  1  2  1  0
  3  4  1  0
  4  5  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14  1  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1096734

   Furylthioacetic acid morpholide

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: 211.29

Molecular Weight (Monoisotopic): 211.0667

AlogP: 1.48

#Rotatable Bonds: 2

Polar Surface Area: 25.61

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 0.98

CX LogD: 0.98

Aromatic Rings: 1

Heavy Atoms: 14

QED Weighted: 0.69

Np Likeness Score: -1.61

References

1. Bandgar BP, Gawande SS, Warangkar SC, Totre JV..  (2010)  Silica-supported fluoroboric acid (HBF(4)-SiO(2)) catalyzed highly productive synthesis of thiomorpholides as activators of l-asparaginase as well as the antioxidant agent.,  18  (10): [PMID:20403702] [10.1016/j.bmc.2010.03.033]

Source

Source(1):

• Scientific Literature