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))BIS(2-(THIOPHEN-2-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 RUZGCZCEBOSZSP-UHFFFAOYSA-N
Smiles O=C(NCCSCCOc1ccc2ccccc2c1c3c(OCCSCCNC(=O)c4occc4)ccc5ccccc35)c6occc6
InChI
InChI=1S/C38H36N2O6S2/c41-37(33-11-5-19-43-33)39-17-23-47-25-21-45-31-15-13-27-7-1-3-9-29(27)35(31)36-30-10-4-2-8-28(30)14-16-32(36)46-22-26-48-24-18-40-38(42)34-12-6-20-44-34/h1-16,19-20H,17-18,21-26H2,(H,39,41)(H,40,42)

Physicochemical Descriptors

Property Name Value
Molecular Formula C38H36N2O6S2
Molecular Weight 680.83
AlogP 6.86
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 17.0
Polar Surface Area 153.53
Molecular species NEUTRAL
Aromatic Rings 6.0
Heavy Atoms 48.0

Cross References

Resources Reference
ChEMBL CHEMBL2296447
PubChem 71816325
CONTENTS