(2R)-7-Chloro-N-[[1,2-dihydro-6-methyl-4-(methylthio)-2-oxo-3-pyridinyl]methy...
C28H36ClN3O5S
2567686-02-4 Copyright (C) 2023 ACS
  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS  39 43 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 10.6694 0.7700 0.0 0
M  V30 2 Cl 10.6694 6.9300 0.0 0
M  V30 3 C 15.5173 2.8196 0.0 0
M  V30 4 C 8.0021 2.3100 0.0 0
M  V30 5 N 6.6684 3.0800 0.0 0
M  V30 6 O 8.0021 0.7700 0.0 0
M  V30 7 C 5.3347 2.3100 0.0 0
M  V30 8 S 2.6673 0.7700 0.0 0
M  V30 9 C 1.3336 0.0000 0.0 0
M  V30 10 O 5.3347 5.3900 0.0 0
M  V30 11 O 23.8501 5.1715 0.0 0
M  V30 12 C 24.5732 6.5311 0.0 0
M  V30 13 C 0.0000 5.3900 0.0 0
M  V30 14 C 12.0031 3.0800 0.0 0
M  V30 15 C 12.0031 4.6200 0.0 0
M  V30 16 O 13.4678 2.6041 0.0 0
M  V30 17 C 10.6694 2.3100 0.0 0
M  V30 18 O 13.4678 5.0959 0.0 0
M  V30 19 C 10.6694 5.3900 0.0 0
M  V30 20 C 14.3730 3.8500 0.0 0 CFG=2
M  V30 21 C 9.3358 3.0800 0.0 0
M  V30 22 C 9.3358 4.6200 0.0 0
M  V30 23 C 15.5173 4.8804 0.0 0 CFG=1
M  V30 24 C 16.3334 3.5745 0.0 0
M  V30 25 C 16.2404 6.2402 0.0 0
M  V30 26 C 17.8725 3.6282 0.0 0
M  V30 27 C 17.7795 6.2940 0.0 0
M  V30 28 C 18.5955 4.9879 0.0 0 CFG=1
M  V30 29 C 4.0011 3.0800 0.0 0
M  V30 30 C 2.6673 2.3100 0.0 0
M  V30 31 C 4.0011 4.6200 0.0 0
M  V30 32 C 1.3336 3.0800 0.0 0
M  V30 33 N 2.6673 5.3900 0.0 0
M  V30 34 C 1.3336 4.6200 0.0 0
M  V30 35 N 20.1346 5.0417 0.0 0
M  V30 36 C 21.2608 3.9914 0.0 0
M  V30 37 C 21.1849 6.1680 0.0 0
M  V30 38 C 22.3111 5.1177 0.0 0
M  V30 39 H 14.3038 5.8286 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 17
M  V30 2 1 2 19
M  V30 3 1 20 3 CFG=1
M  V30 4 1 4 5
M  V30 5 2 4 6
M  V30 6 1 4 21
M  V30 7 1 5 7
M  V30 8 1 7 29
M  V30 9 1 8 9
M  V30 10 1 8 30
M  V30 11 2 10 31
M  V30 12 1 11 12
M  V30 13 1 11 38
M  V30 14 1 13 34
M  V30 15 1 14 15
M  V30 16 1 14 16
M  V30 17 2 14 17
M  V30 18 1 15 18
M  V30 19 2 15 19
M  V30 20 1 16 20
M  V30 21 1 17 21
M  V30 22 1 18 20
M  V30 23 1 19 22
M  V30 24 1 20 23
M  V30 25 2 21 22
M  V30 26 1 23 24
M  V30 27 1 23 25
M  V30 28 1 23 39 CFG=3
M  V30 29 1 24 26
M  V30 30 1 25 27
M  V30 31 1 26 28
M  V30 32 1 27 28
M  V30 33 1 28 35 CFG=3
M  V30 34 2 29 30
M  V30 35 1 29 31
M  V30 36 1 30 32
M  V30 37 1 31 33
M  V30 38 2 32 34
M  V30 39 1 33 34
M  V30 40 1 35 36
M  V30 41 1 35 37
M  V30 42 1 36 38
M  V30 43 1 37 38
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 20 23 28)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
> <cas.rn>
2567686-02-4

> <cas.index.name>
1,3-Benzodioxole-5-carboxamide, 7-chloro-N-[[1,2-dihydro-6-methyl-4-(methylthio)-2-oxo-3-pyridinyl]methyl]-2-[trans-4-(3-methoxy-1-azetidinyl)cyclohexyl]-2,4-dimethyl-, (2R)-

> <molecular.formula>
C28H36ClN3O5S

> <molecular.weight>
562.12

> <boiling.point.predicted>
653.6±55.0 °C    Press: 760 Torr

> <density.predicted>
1.34±0.1 g/cm3    Temp: 20 °C; Press: 760 Torr

> <pka.predicted>
10.89±0.10    Most Acidic Temp: 25 °C

$$$$
