EXO(5S,6S,7S)-1-((6-CHLOROPYRIDIN-3-YL)METHYL)-6-(1-((6-CHLOROPYRIDIN-3-YL)METHYL)-4,5-DIHYDRO-1H-IMIDAZOL-2-YL)-5,7-BIS(5-METHYLTHIOPHEN-2-YL)-6,8-DINITRO-1,2,3,5,6,7-HEXAHYDROIMIDAZO[1,2-A]PYRIDINE

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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 SOASCTRXYWLCBE-UMZKNKDHSA-N
Smiles Cc1ccc(s1)[C@H]2N3CCN(Cc4ccc(Cl)nc4)C3=C([C@H](c5ccc(C)s5)[C@]2(C6=NCCN6Cc7ccc(Cl)nc7)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C32H30Cl2N8O4S2/c1-19-3-7-23(47-19)27-28(41(43)44)30-38(17-21-5-9-25(33)36-15-21)13-14-40(30)29(24-8-4-20(2)48-24)32(27,42(45)46)31-35-11-12-39(31)18-22-6-10-26(34)37-16-22/h3-10,15-16,27,29H,11-14,17-18H2,1-2H3/t27-,29+,32-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C32H30Cl2N8O4S2
Molecular Weight 725.67
AlogP 5.78
Hydrogen Bond Acceptor 10.0
Number of Rotational Bond 9.0
Polar Surface Area 195.97
Molecular species BASE
Aromatic Rings 4.0
Heavy Atoms 48.0

Cross References

Resources Reference
ChEMBL CHEMBL2227738
PubChem 45278270
CONTENTS