(1Z,3E)-4-(4-HYDROXY-3-METHOXY-PHENYL)-1-[6-(4-HYDROXY-3-METHOXY-PHENYL)-2-THIOXO-2,3,4,5-TETRAHYDRO-PYRIMIDINE-4-YL]-1-[2-(4-NITROPHENYL)HYDRAZONO]-BUT-3-ENE-2-ONE

/static/temp/default.svg Search structure
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 SOIHWTOBYZIEHY-LAHIEHSNSA-N
Smiles COc1cc(\C=C\C(=O)\C(=N/Nc2ccc(cc2)[N+](=O)[O-])\C3=NC(=S)NC(C3)c4ccc(O)c(OC)c4)ccc1O
InChI
InChI=1S/C28H25N5O7S/c1-39-25-13-16(3-10-22(25)34)4-11-24(36)27(32-31-18-6-8-19(9-7-18)33(37)38)21-15-20(29-28(41)30-21)17-5-12-23(35)26(14-17)40-2/h3-14,20,31,34-35H,15H2,1-2H3,(H,29,41)/b11-4+,32-27-

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H25N5O7S
Molecular Weight 575.59
AlogP 5.7
Hydrogen Bond Acceptor 11.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 10.0
Polar Surface Area 202.68
Molecular species ACID
Aromatic Rings 3.0
Heavy Atoms 41.0

Cross References

Resources Reference
ChEMBL CHEMBL2263050
PubChem 76330335
CONTENTS