8-[[2-Fluoro-4-(methylthio)phenyl]amino]-3,4-dihydro-2-(2-hydroxyethoxy)-7-me...
C18H20FN3O4S
2845151-86-0 Copyright (C) 2025 ACS
 27 29  0  0  0  0  0  0  0  0999 V2000
    6.9300    5.3347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2400    6.6685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3900    2.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3200    6.6685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8600    6.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6300    8.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1700    8.0021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9300    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3900    8.0021    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7000    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3900    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    6.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800    6.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <cas.rn>
2845151-86-0

> <ca.index.name>
2,7-Naphthyridine-1,6(2H,7H)-dione, 8-[[2-fluoro-4-(methylthio)phenyl]amino]-3,4-dihydro-2-(2-hydroxyethoxy)-7-methyl-

> <molecular.formula>
C18H20FN3O4S

> <smiles.canonical>
O=C1C=C2C(C(=O)N(OCCO)CC2)=C(NC3=CC=C(SC)C=C3F)N1C

> <molecular.weight>
393.43

> <boiling.point.predicted>
574.455±60.00 °C    Press: 760.00 Torr

> <density.predicted>
1.451±0.10 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
14.335±0.10    Most Acidic Temp: 25 °C

$$$$
