Vitas-M small molecule compound
2-{4-methoxy-3-[(4-nitro-1H-pyrazol-1-yl)methyl]phenyl}-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one
Catalog ID
STL404878
SMILES COc1ccc(cc1Cn1ncc(c1)[N+](=O)[O-])c1nc2sc3c(c2c(=O)[nH]1)CCCC3
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We supply compounds in quantities from 1 mg up to 5 g for research and development purposes only.
We do not supply quantities above 5 g.
Structure and other identifiers
2D representation rendered from the SMILES, with core physicochemical data.Formula C21H19N5O4S MW 437.48 g/mol Purity >90% as per NMR
InChI
InChI=1S/C21H19N5O4S/c1-30-16-7-6-12(8-13(16)10-25-11-14(9-22-25)26(28)29)19-23-20(27)18-15-4-2-3-5-17(15)31-21(18)24-19/h6-9,11H,2-5,10H2,1H3,(H,23,24,27)InChIKey
BHNHEMFMZLWQAN-UHFFFAOYSA-NSynonyms
1005616-50-11005616501
2(4methoxy3((4nitro1Hpyrazol1yl)methyl)phenyl)5678tetrahydro(1)benzothieno(23d)pyrimidin4(3H)one
2(4methoxy3((4nitropyrazol1yl)methyl)phenyl)5678tetrahydro3H(1)benzothiolo(23d)pyrimidin4one
COC1=C(C=C(C=C1)C2=NC3=C(C4=C(S3)CCCC4)C(=O)N2)CN5C=C(C=N5)(N+)(=O)(O)
COc1ccc(cc1Cn1ncc(c1)(N+)(=O)(O))c1nc2sc3c(c2c(=O)(nH)1)CCCC3
InChI=1SC21H19N5O4Sc130167612(813(16)10251114(92225)26(28)29)192320(27)1815423517(15)3121(18)2419h6911H2510H21H3(H232427)
MFCD06196050
ZINC000017101348
ZINC17101348
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