3-(3-BENZYL-4-OXOTHIAZOLIDIN-2-YLIDENEAMINO)-2,5-DIMETHYL-4-OXO-3,4-DIHYDROTHIENO[2,3-D]PYRIMIDINE-6-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 OTQMODVASLUADN-QOCHGBHMSA-N
Smiles CC1=Nc2sc(C(=O)N)c(C)c2C(=O)N1\N=C\3/SCC(=O)N3Cc4ccccc4
InChI
InChI=1S/C19H17N5O3S2/c1-10-14-17(29-15(10)16(20)26)21-11(2)24(18(14)27)22-19-23(13(25)9-28-19)8-12-6-4-3-5-7-12/h3-7H,8-9H2,1-2H3,(H2,20,26)/b22-19-

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H17N5O3S2
Molecular Weight 427.5
AlogP 2.49
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 161.97
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 29.0

Cross References

Resources Reference
ChEMBL CHEMBL2298884
PubChem 76320598
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