2-Methoxy-5-phenyl-[1,3,2]oxazaphospholidine 2-sulfide

ID: ALA2289274

Cas Number: 124601-37-2

PubChem CID: 180273

Max Phase: Preclinical

Molecular Formula: C9H12NO2PS

Molecular Weight: 229.24

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COP1(=S)NCC(c2ccccc2)O1

Standard InChI:  InChI=1S/C9H12NO2PS/c1-11-13(14)10-7-9(12-13)8-5-3-2-4-6-8/h2-6,9H,7H2,1H3,(H,10,14)

Standard InChI Key:  FEDCOJVAGGTWJB-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 14 15  0  0  0  0  0  0  0  0999 V2000
    3.5205   -3.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3418   -3.3101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5962   -2.5292    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.9332   -2.0430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -2.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1755   -1.9398    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3035   -2.9345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3041   -3.7558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4911   -2.2796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3219   -1.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5413   -1.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9292   -1.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1029   -2.5769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8833   -2.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  3  6  2  0
  3  7  1  0
  7  8  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  5  9  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2289274

   1,3,2-Oxazaphospholidine, 2-methoxy-5-phenyl-, 2-sulfide

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: 229.24

Molecular Weight (Monoisotopic): 229.0326

AlogP: 2.22

#Rotatable Bonds: 2

Polar Surface Area: 30.49

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.94

CX Basic pKa: ┄

CX LogP: 1.89

CX LogD: 1.89

Aromatic Rings: 1

Heavy Atoms: 14

QED Weighted: 0.79

Np Likeness Score: 0.10

References

1. HIRASHIMA A, YOSHII Y, KUMAMOTO K, OYAMA K, ETO M.  (1990)  Structure-Activity Studies of Insecticidal 2-Methoxy-1, 3, 2-oxazaphospholidine 2-Sulfides against Musca domestica and Tribolium castaneum,  15  (4): [10.1584/jpestics.15.539]

Source

Source(1):

• Scientific Literature