(5,5-Dioxido-4H-thieno[3,2-c][1]benzothiopyran-2-yl)[4-(4-methoxyphenyl)-1-pi...
C23H22N2O4S2
890819-86-0 Copyright (C) 2023 ACS
  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS  31 35 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 8.3911 1.5400 0.0 0
M  V30 2 O 8.3911 0.0000 0.0 0
M  V30 3 O 1.6330 6.0221 0.0 0
M  V30 4 O 3.3476 7.0120 0.0 0
M  V30 5 O 17.7271 6.9301 0.0 0
M  V30 6 C 19.0609 6.1601 0.0 0
M  V30 7 C 4.6201 2.8281 0.0 0
M  V30 8 C 3.0800 2.8281 0.0 0
M  V30 9 C 5.3901 4.1618 0.0 0
M  V30 10 S 5.6507 1.6836 0.0 0
M  V30 11 C 2.3100 4.1618 0.0 0
M  V30 12 C 2.3100 1.4943 0.0 0
M  V30 13 C 6.8965 3.8416 0.0 0
M  V30 14 C 4.6201 5.4954 0.0 0
M  V30 15 C 7.0575 2.3100 0.0 0
M  V30 16 S 3.0800 5.4954 0.0 0 VAL=6
M  V30 17 C 0.7700 4.1618 0.0 0
M  V30 18 C 0.7700 1.4943 0.0 0
M  V30 19 C 0.0000 2.8281 0.0 0
M  V30 20 N 9.7249 2.3100 0.0 0
M  V30 21 C 9.7249 3.8501 0.0 0
M  V30 22 C 11.0586 1.5400 0.0 0
M  V30 23 C 11.0586 4.6201 0.0 0
M  V30 24 C 12.3923 2.3100 0.0 0
M  V30 25 N 12.3923 3.8501 0.0 0
M  V30 26 C 13.7261 4.6201 0.0 0
M  V30 27 C 15.0597 3.8501 0.0 0
M  V30 28 C 13.7261 6.1601 0.0 0
M  V30 29 C 16.3934 4.6201 0.0 0
M  V30 30 C 15.0597 6.9301 0.0 0
M  V30 31 C 16.3934 6.1601 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 15
M  V30 3 1 1 20
M  V30 4 2 3 16
M  V30 5 2 4 16
M  V30 6 1 5 6
M  V30 7 1 5 31
M  V30 8 1 7 8
M  V30 9 2 7 9
M  V30 10 1 7 10
M  V30 11 1 8 11
M  V30 12 2 8 12
M  V30 13 1 9 13
M  V30 14 1 9 14
M  V30 15 1 10 15
M  V30 16 1 11 16
M  V30 17 2 11 17
M  V30 18 1 12 18
M  V30 19 2 13 15
M  V30 20 1 14 16
M  V30 21 1 17 19
M  V30 22 2 18 19
M  V30 23 1 20 21
M  V30 24 1 20 22
M  V30 25 1 21 23
M  V30 26 1 22 24
M  V30 27 1 23 25
M  V30 28 1 24 25
M  V30 29 1 25 26
M  V30 30 2 26 27
M  V30 31 1 26 28
M  V30 32 1 27 29
M  V30 33 2 28 30
M  V30 34 2 29 31
M  V30 35 1 30 31
M  V30 END BOND
M  V30 END CTAB
M  END
> <cas.rn>
890819-86-0

> <cas.index.name>
Methanone, (5,5-dioxido-4H-thieno[3,2-c][1]benzothiopyran-2-yl)[4-(4-methoxyphenyl)-1-piperazinyl]-

> <molecular.formula>
C23H22N2O4S2

> <molecular.weight>
454.56

> <boiling.point.predicted>
757.0±60.0 °C    Press: 760 Torr

> <density.predicted>
1.392±0.06 g/cm3    Temp: 20 °C; Press: 760 Torr

> <pka.predicted>
3.45±0.10    Most Basic Temp: 25 °C

$$$$
