6-Bromo-2-ethoxy-3-ethyl-3,4-dihydro-benzo[e][1,3,2]oxazaphosphinine 2-sulfide

ID: ALA2270176

PubChem CID: 14076365

Max Phase: Preclinical

Molecular Formula: C11H15BrNO2PS

Molecular Weight: 336.19

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOP1(=S)Oc2ccc(Br)cc2CN1CC

Standard InChI:  InChI=1S/C11H15BrNO2PS/c1-3-13-8-9-7-10(12)5-6-11(9)15-16(13,17)14-4-2/h5-7H,3-4,8H2,1-2H3

Standard InChI Key:  JVYKEICJOOUBQD-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 17 18  0  0  0  0  0  0  0  0999 V2000
   24.5556   -4.1808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5544   -5.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2625   -5.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2607   -3.7720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9693   -4.1772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9727   -5.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6851   -5.4098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.3987   -4.9966    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   27.3953   -4.1714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.6783   -3.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6070   -5.7822    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   28.2137   -4.9939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.1017   -3.7606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8107   -4.1670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6246   -5.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4418   -5.6977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8478   -3.7724    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  5 10  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  2  0
  8 12  1  0
  9 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
  1 17  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2270176

   6-bromo-2-ethoxy-3-ethyl-2-sulfanylidene-4H-1,3,2lambda5-benzoxazaphosphinine

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: 336.19

Molecular Weight (Monoisotopic): 334.9744

AlogP: 3.92

#Rotatable Bonds: 3

Polar Surface Area: 21.70

Molecular Species: ┄

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.39

CX LogD: 3.39

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.78

Np Likeness Score: -0.52

References

1. Yoshikawa H, Ueno R.  (1992)  Synthesis and Insecticidal Activity of 2-Alkoxy-4H-l,3,2-benzoxazaphosphorin-2-thiones,  56  (9): [10.1271/bbb.56.1467]

Source

Source(1):

• Scientific Literature