4-[[[(2R)-1-(Benzo[b]thien-3-ylcarbonyl)-2-methyl-2-azetidinyl]carbonyl][(3-c...
C25H25ClN2O4S
1391076-61-1 Copyright (C) 2025 ACS
 33 36  0  0  1  0  0  0  0  0999 V2000
    8.0576    6.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3912    6.1600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7240    6.1600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7250    6.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3912    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0576    3.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0576    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7240    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7240    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3903    2.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5976    8.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4287    7.3811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8272    5.8936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0598    6.9300    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.0576    8.4700    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5176    8.4700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0576   10.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5176   10.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9412    7.7796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7443    6.8105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3892    9.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4528    7.6492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6637    5.2727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8514    9.1368    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0807    6.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2916    4.5735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0587    6.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3923    6.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0587    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7260    6.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3923    3.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7260    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
 15  1  1  6  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4 28  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 15 11  1  1  0  0  0
 12 13  2  0  0  0  0
 12 16  1  0  0  0  0
 12 19  1  0  0  0  0
 14 31  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
 23 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  2  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  2  0  0  0  0
 31 33  2  0  0  0  0
 32 33  1  0  0  0  0
M  END
> <cas.rn>
1391076-61-1

> <cas.index.name>
Butanoic acid, 4-[[[(2R)-1-(benzo[b]thien-3-ylcarbonyl)-2-methyl-2-azetidinyl]carbonyl][(3-chlorophenyl)methyl]amino]-

> <molecular.formula>
C25H25ClN2O4S

> <molecular.weight>
485.00

> <boiling.point.predicted>
726.342±60.00 °C    Press: 760.00 Torr

> <density.predicted>
1.374±0.06 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
4.630±0.10    Most Acidic Temp: 25 °C

$$$$
