1-(Methylsulfonyl)-N-[(1S)-3-(methylthio)-1-[[[4-[3-(4-pyridinyl)phenyl]-2-th...
C25H25N5O4S3
2368903-18-6 Copyright (C) 2023 ACS
  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS  37 40 0 0 1
M  V30 BEGIN ATOM
M  V30 1 N 10.9585 7.0315 0.0 0
M  V30 2 C 11.1196 5.5000 0.0 0
M  V30 3 C 12.5264 4.8735 0.0 0 CFG=2
M  V30 4 O 9.8737 4.5947 0.0 0
M  V30 5 N 13.7722 5.7787 0.0 0
M  V30 6 C 12.6873 3.3420 0.0 0
M  V30 7 C 15.1792 5.1524 0.0 0
M  V30 8 C 11.4414 2.4367 0.0 0
M  V30 9 O 15.3401 3.6208 0.0 0
M  V30 10 S 11.6025 0.9052 0.0 0
M  V30 11 C 10.3565 0.0000 0.0 0
M  V30 12 S 20.3348 6.8276 0.0 0 VAL=6
M  V30 13 C 21.8748 6.8276 0.0 0
M  V30 14 O 20.3348 8.3676 0.0 0
M  V30 15 O 20.3348 5.2876 0.0 0
M  V30 16 C 7.7000 9.3252 0.0 0
M  V30 17 N 9.2315 9.1642 0.0 0
M  V30 18 C 7.0735 7.9184 0.0 0
M  V30 19 C 9.5517 7.6578 0.0 0
M  V30 20 S 8.2181 6.8878 0.0 0
M  V30 21 C 6.9300 10.6588 0.0 0
M  V30 22 C 5.3900 10.6588 0.0 0
M  V30 23 C 7.7000 11.9926 0.0 0
M  V30 24 C 4.6200 11.9926 0.0 0
M  V30 25 C 6.9300 13.3262 0.0 0
M  V30 26 C 5.3900 13.3262 0.0 0
M  V30 27 C 3.0800 11.9926 0.0 0
M  V30 28 C 2.3100 13.3262 0.0 0
M  V30 29 C 2.3100 10.6588 0.0 0
M  V30 30 C 0.7700 13.3262 0.0 0
M  V30 31 C 0.7700 10.6588 0.0 0
M  V30 32 N 0.0000 11.9926 0.0 0
M  V30 33 C 16.4250 6.0576 0.0 0
M  V30 34 C 17.8897 5.5816 0.0 0
M  V30 35 C 16.4250 7.5976 0.0 0
M  V30 36 N 18.7948 6.8276 0.0 0
M  V30 37 C 17.8897 8.0735 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 19
M  V30 3 1 2 3
M  V30 4 2 2 4
M  V30 5 1 3 5
M  V30 6 1 3 6 CFG=1
M  V30 7 1 5 7
M  V30 8 1 6 8
M  V30 9 2 7 9
M  V30 10 1 7 33
M  V30 11 1 8 10
M  V30 12 1 10 11
M  V30 13 1 12 13
M  V30 14 2 12 14
M  V30 15 2 12 15
M  V30 16 1 12 36
M  V30 17 1 16 17
M  V30 18 2 16 18
M  V30 19 1 16 21
M  V30 20 2 17 19
M  V30 21 1 18 20
M  V30 22 1 19 20
M  V30 23 2 21 22
M  V30 24 1 21 23
M  V30 25 1 22 24
M  V30 26 2 23 25
M  V30 27 2 24 26
M  V30 28 1 24 27
M  V30 29 1 25 26
M  V30 30 1 27 28
M  V30 31 2 27 29
M  V30 32 2 28 30
M  V30 33 1 29 31
M  V30 34 1 30 32
M  V30 35 2 31 32
M  V30 36 2 33 34
M  V30 37 1 33 35
M  V30 38 1 34 36
M  V30 39 2 35 37
M  V30 40 1 36 37
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 3)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
> <cas.rn>
2368903-18-6

> <cas.index.name>
1H-Pyrrole-3-carboxamide, 1-(methylsulfonyl)-N-[(1S)-3-(methylthio)-1-[[[4-[3-(4-pyridinyl)phenyl]-2-thiazolyl]amino]carbonyl]propyl]-

> <molecular.formula>
C25H25N5O4S3

> <molecular.weight>
555.70

> <density.predicted>
1.41±0.1 g/cm3    Temp: 20 °C; Press: 760 Torr

> <pka.predicted>
7.66±0.50    Most Acidic Temp: 25 °C

$$$$
