3-Ethyl-2-methoxy-3,4-dihydro-benzo[e][1,3,2]oxazaphosphinine 2-sulfide

ID: ALA2270190

PubChem CID: 76334102

Max Phase: Preclinical

Molecular Formula: C10H14NO2PS

Molecular Weight: 243.27

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCN1Cc2ccccc2OP1(=S)OC

Standard InChI:  InChI=1S/C10H14NO2PS/c1-3-11-8-9-6-4-5-7-10(9)13-14(11,15)12-2/h4-7H,3,8H2,1-2H3

Standard InChI Key:  ABTPOQFKWKVBGS-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 15 16  0  0  0  0  0  0  0  0999 V2000
    0.0564   -1.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0552   -2.2351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7633   -2.6441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7615   -1.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4701   -1.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4735   -2.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1859   -2.6446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8994   -2.2313    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.8960   -1.4061    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1791   -0.9942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1078   -3.0170    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7145   -2.2287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6025   -0.9954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3114   -1.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1254   -2.9351    0.0000 C   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
M  END

Alternative Forms

1. Parent:

   

   ALA2270190

   3-ethyl-2-methoxy-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: 243.27

Molecular Weight (Monoisotopic): 243.0483

AlogP: 2.77

#Rotatable Bonds: 2

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: 2.26

CX LogD: 2.26

Aromatic Rings: 1

Heavy Atoms: 15

QED Weighted: 0.74

Np Likeness Score: -0.35

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