Carbonothioic acid O-(dimethylamino)ethyl O-ethyl diester hydrochloride

ID: ALA3593965

PubChem CID: 122182294

Max Phase: Preclinical

Molecular Formula: C7H16ClNO2S

Molecular Weight: 177.27

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=S)OCCN(C)C.Cl

Standard InChI:  InChI=1S/C7H15NO2S.ClH/c1-4-9-7(11)10-6-5-8(2)3;/h4-6H2,1-3H3;1H

Standard InChI Key:  SFMCOIAEBKFBOA-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 12 10  0  0  0  0  0  0  0  0999 V2000
   12.8999    1.1254    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.2000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9000    1.9500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2606    0.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7999    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0999    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1394    0.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0999    1.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
  4  6  1  0
  2  7  1  0
  6  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
M  END

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: 177.27

Molecular Weight (Monoisotopic): 177.0823

AlogP: 0.89

#Rotatable Bonds: 4

Polar Surface Area: 21.70

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.22

CX LogP: 1.81

CX LogD: 0.93

Aromatic Rings: ┄

Heavy Atoms: 11

QED Weighted: 0.59

Np Likeness Score: -0.87

References

1. Brunhofer-Bolzer G, Gabriel M, Studenik CR, Erker T..  (2015)  Discovery of small molecules with vasodilating characteristics and adjustable hydrolytic behavior.,  23  (15): [PMID:26072172] [10.1016/j.bmc.2015.05.049]

Source

Source(1):

• Scientific Literature