3,4-Dihydro-4-oxo-3-[[5-(trifluoromethyl)-2-benzothiazolyl]methyl]thieno[3,4-...
C17H10F3N3O3S2
2170729-29-8 Copyright (C) 2025 ACS
 28 31  0  0  0  0  0  0  0  0999 V2000
    3.7035    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3698    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3698    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0361    2.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7035    8.4700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3708    6.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9918    4.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9918    2.7683    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.5318    4.3083    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.9918    5.8483    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3698    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3698    6.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7035    3.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9052    4.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7035    6.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9052    6.6359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0372    4.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3900    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0372    6.1600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7045    6.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1114    6.7863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8655    4.6285    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.1418    5.6419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3718    4.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6818    5.6419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1418    2.9745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4518    4.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6818    2.9745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 13  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  5 15  2  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 27  1  0  0  0  0
 11 12  1  0  0  0  0
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 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
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M  END
> <cas.rn>
2170729-29-8

> <ca.index.name>
Thieno[3,4-d]pyridazine-1-acetic acid, 3,4-dihydro-4-oxo-3-[[5-(trifluoromethyl)-2-benzothiazolyl]methyl]-

> <molecular.formula>
C17H10F3N3O3S2

> <smiles.canonical>
O=C(O)CC1=NN(C(=O)C2=CSC=C12)CC3=NC=4C=C(C=CC4S3)C(F)(F)F

> <molecular.weight>
425.41

> <boiling.point.predicted>
610.310±65.00 °C    Press: 760.00 Torr

> <density.predicted>
1.721±0.14 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
3.338±0.10    Most Acidic Temp: 25 °C

$$$$
