N,N'-(2,2'-(2,2'-(BIPHENYL-2,2'-DIYLBIS(OXY))BIS(ETHANE-2,1-DIYL))BIS(SULFANEDIYL)BIS(ETHANE-2,1-DIYL))BIS(2-(THIOPHEN-2-YL)ACETAMIDE)

/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 FUVIWESOLIWXOG-UHFFFAOYSA-N
Smiles O=C(NCCSCCOc1ccccc1c2ccccc2OCCSCCNC(=O)c3occc3)c4occc4
InChI
InChI=1S/C30H32N2O6S2/c33-29(27-11-5-15-35-27)31-13-19-39-21-17-37-25-9-3-1-7-23(25)24-8-2-4-10-26(24)38-18-22-40-20-14-32-30(34)28-12-6-16-36-28/h1-12,15-16H,13-14,17-22H2,(H,31,33)(H,32,34)

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H32N2O6S2
Molecular Weight 580.71
AlogP 5.05
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 4.0
Heavy Atoms 40.0

Cross References

Resources Reference
ChEMBL CHEMBL2296443
PubChem 71816324
CONTENTS