Benzo[b]thiophene-3-carbonitrile, 2-amino-4,5,6,7-tetrahydro-4-methyl-4-[3-[4...
C23H27N7O2S
2937327-93-8 Copyright (C) 2023 ACS
 34 38  0  0  1  0  0  0  0  0999 V2000
    4.9491    2.9643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2995    1.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9746    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1452    4.8578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4788    5.6278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.4788    7.1678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7961    2.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3473    4.1281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8416    4.5007    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2775    5.2358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6243    2.7683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2660    5.9811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8934    4.5607    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7021    6.7162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1077    3.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1963    7.0888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3731    4.3397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4036    5.4841    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1431    3.0059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8105    4.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6496    3.3261    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1441    5.6278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4778    4.8578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1441    7.1678    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8116    5.6278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4778    7.9378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8116    7.1678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8125    4.8578    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.4390    6.2646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9570    3.8272    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9705    6.1036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907    4.5972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9074    3.6119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  1  0  0  0
  2  3  3  0  0  0  0
  2 12  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5 26  1  0  0  0  0
  6  7  1  1  0  0  0
  6 29  1  0  0  0  0
  8 31  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 18  1  6  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 28  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 34  1  1  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
> <cas.rn>
2937327-93-8

> <cas.index.name>
Benzo[b]thiophene-3-carbonitrile, 2-amino-4,5,6,7-tetrahydro-4-methyl-4-[3-[4-[(1S)-1-[(2S)-1-methyl-2-pyrrolidinyl]ethoxy]-2-pyrimidinyl]-1,2,4-oxadiazol-5-yl]-, (4S)-

> <molecular.formula>
C23H27N7O2S

> <molecular.weight>
465.57

> <boiling.point.predicted>
708.7±70.0 °C    Press: 760 Torr

> <density.predicted>
1.38±0.1 g/cm3    Temp: 20 °C; Press: 760 Torr

> <pka.predicted>
9.35±0.40    Most Basic Temp: 25 °C

$$$$
