(Z)-1-((6-CHLOROPYRIDIN-3-YL)METHYL)-2-(2-(5-METHYLTHIOPHEN-2-YL)-1-NITROVINYL)-1,4,5,6-TETRAHYDROPYRIMIDINE HYDROCHLORIC ACID SALT

/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 FHLRLRZEHCBBSK-SOCRLDLMSA-N
Smiles Cl.Cc1ccc(\C=C(\C2=NCCCN2Cc3ccc(Cl)nc3)/[N+](=O)[O-])s1
InChI
InChI=1S/C17H17ClN4O2S.ClH/c1-12-3-5-14(25-12)9-15(22(23)24)17-19-7-2-8-21(17)11-13-4-6-16(18)20-10-13;/h3-6,9-10H,2,7-8,11H2,1H3;1H/b15-9-;

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H18Cl2N4O2S
Molecular Weight 413.32
AlogP 3.0
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 5.0
Polar Surface Area 102.55
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 25.0

Cross References

Resources Reference
ChEMBL CHEMBL2229046
PubChem 25208079
CONTENTS