N,N'-(2,2'-(2,2'-(1,1'-BINAPHTHYL-2,2'-DIYLBIS(OXY))BIS(ETHANE-2,1-DIYL))BIS(SULFANEDIYL)BIS(ETHANE-2,1-DIYL))DIFURAN-2-CARBOXAMIDE

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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 ICGZXBUWGPFBSM-UHFFFAOYSA-N
Smiles O=C(Cc1cccs1)NCCSCCOc2ccc3ccccc3c2c4c(OCCSCCNC(=O)Cc5cccs5)ccc6ccccc46
InChI
InChI=1S/C40H40N2O4S4/c43-37(27-31-9-5-21-49-31)41-17-23-47-25-19-45-35-15-13-29-7-1-3-11-33(29)39(35)40-34-12-4-2-8-30(34)14-16-36(40)46-20-26-48-24-18-42-38(44)28-32-10-6-22-50-32/h1-16,21-22H,17-20,23-28H2,(H,41,43)(H,42,44)

Physicochemical Descriptors

Property Name Value
Molecular Formula C40H40N2O4S4
Molecular Weight 741.02
AlogP 8.05
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 19.0
Polar Surface Area 183.74
Molecular species NEUTRAL
Aromatic Rings 6.0
Heavy Atoms 50.0

Cross References

Resources Reference
ChEMBL CHEMBL2296440
PubChem 76316677
CONTENTS