S-[3-(2,4,7-TRIOXO-1,2,3,4,7,8-HEXAHYDROPYRIDO[2,3-D]PYRIMIDIN-5-YL)-4-(4-FLUOROPHENYL)-4H-[1,2,4]TRIAZOL-5-YL]-2-(4-PHENYLPIPERAZIN-1-YL)ETHANETHIOATE

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Molecule Category Free-form
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key YAAJVUIQPWKVAB-UHFFFAOYSA-N
Smiles Fc1ccc(cc1)n2c(SC(=O)CN3CCN(CC3)c4ccccc4)nnc2C5=CC(=O)NC6=C5C(=O)NC(=O)N6
InChI
InChI=1S/C27H23FN8O4S/c28-16-6-8-18(9-7-16)36-24(19-14-20(37)29-23-22(19)25(39)31-26(40)30-23)32-33-27(36)41-21(38)15-34-10-12-35(13-11-34)17-4-2-1-3-5-17/h1-9,14H,10-13,15H2,(H3,29,30,31,37,39,40)

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H23FN8O4S
Molecular Weight 574.59
AlogP 2.79
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 7.0
Polar Surface Area 166.86
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 41.0

Cross References

Resources Reference
ChEMBL CHEMBL2298944
PubChem 76327819
CONTENTS