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

ID: ALA2289278

PubChem CID: 76327489

Max Phase: Preclinical

Molecular Formula: C15H16NO2PS

Molecular Weight: 305.34

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C15H16NO2PS/c1-17-19(20)16-12-15(18-19,13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-11H,12H2,1H3,(H,16,20)

Standard InChI Key:  SXWOVGWNVWYSHY-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 20 22  0  0  0  0  0  0  0  0999 V2000
   30.3764   -3.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1977   -3.0996    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.4521   -2.3229    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   30.7891   -1.8366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.1262   -2.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0314   -1.7334    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   32.1594   -2.7281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.1600   -3.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3470   -2.0692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1778   -1.2644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3972   -1.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7851   -1.5636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9588   -2.3706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7392   -2.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7078   -3.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8872   -3.0149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4730   -3.7206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8741   -4.4357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6980   -4.4407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1126   -3.7344    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
  5 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2289278

   2-Methoxy-5,5-diphenyl-2-sulfanylidene-1,3,2lambda5-oxazaphospholidine

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: 305.34

Molecular Weight (Monoisotopic): 305.0639

AlogP: 3.42

#Rotatable Bonds: 3

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: 10.77

CX Basic pKa: ┄

CX LogP: 3.40

CX LogD: 3.40

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.88

Np Likeness Score: 0.20

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