N-(2-(2-(2'-(2-(2-(2-OXO-2-(1H-TETRAZOL-1-YL)ETHYLAMINO)ETHYLTHIO)ETHOXY)BIPHENYL-2-YLOXY)ETHYLTHIO)ETHYL)-2-(1H-TETRAZOL-1-YL)ACETAMIDE

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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 PIEAYKWNFRUXFL-UHFFFAOYSA-N
Smiles O=C(Cn1cnnn1)NCCSCCOc2ccccc2c3ccccc3OCCSCCNC(=O)Cn4cnnn4
InChI
InChI=1S/C26H32N10O4S2/c37-25(17-35-19-29-31-33-35)27-9-13-41-15-11-39-23-7-3-1-5-21(23)22-6-2-4-8-24(22)40-12-16-42-14-10-28-26(38)18-36-20-30-32-34-36/h1-8,19-20H,9-18H2,(H,27,37)(H,28,38)

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H32N10O4S2
Molecular Weight 612.73
AlogP 0.58
Hydrogen Bond Acceptor 12.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 19.0
Polar Surface Area 214.45
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 42.0

Cross References

Resources Reference
ChEMBL CHEMBL2296441
PubChem 76309455
CONTENTS