3-[[4-[(4-Bromo-1,1-dioxidobenzo[b]thien-2-yl)carbonyl]-1-piperazinyl]carbony...
C27H26BrN3O6S
2361304-26-7 Copyright (C) 2025 ACS
 38 42  0  0  0  0  0  0  0  0999 V2000
    4.1104    3.4299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0946    3.8583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800    9.9090    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.0810    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0810    3.0800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4157    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4157    9.2400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0832    9.2400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0841    2.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4179    3.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0841    0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7516    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4179    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    5.9081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800    7.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3404    4.7635    0.0000 S   0  0  0  0  0  6  0  0  0  0  0  0
    0.7700    5.9081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5864    6.9215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    8.5754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7474    5.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700    8.5754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4147    5.3900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7485    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4147    6.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0821    5.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7485    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0821    6.9300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7494    6.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7494    5.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0832    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0832    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4168    6.9300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4168    5.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0832    3.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7505    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4168    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7505    3.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2 16  2  0  0  0  0
  3 19  1  0  0  0  0
  4  5  2  0  0  0  0
  4 20  1  0  0  0  0
  4 23  1  0  0  0  0
  6  7  2  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  8 31  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 38  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 20  2  0  0  0  0
 19 22  1  0  0  0  0
 21 22  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 28  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  2  0  0  0  0
 33 34  1  0  0  0  0
 34 36  2  0  0  0  0
 35 37  1  0  0  0  0
 36 38  1  0  0  0  0
 37 38  2  0  0  0  0
M  END
> <cas.rn>
2361304-26-7

> <ca.index.name>
2H-1-Benzopyran-2-one, 3-[[4-[(4-bromo-1,1-dioxidobenzo[b]thien-2-yl)carbonyl]-1-piperazinyl]carbonyl]-7-(diethylamino)-

> <molecular.formula>
C27H26BrN3O6S

> <smiles.canonical>
O=C1OC=2C=C(C=CC2C=C1C(=O)N3CCN(C(=O)C4=CC=5C(Br)=CC=CC5S4(=O)=O)CC3)N(CC)CC

> <molecular.weight>
600.48

> <melting.point.experimental>
154-156 °C

> <boiling.point.predicted>
915.143±65.00 °C    Press: 760.00 Torr

> <density.predicted>
1.573±0.06 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
3.186±0.20    Most Basic Temp: 25 °C

$$$$
