Vitas-M small molecule compound
methyl 6-tert-butyl-2-{[(E)-(3-methyl-5-oxo-1-phenyl-1,5-dihydro-4H-pyrazol-4-ylidene)methyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Catalog ID
STK898047
SMILES COC(=O)c1c(N/C=C/2\C(=NN(C2=O)c2ccccc2)C)sc2c1CCC(C2)C(C)(C)C
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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 C25H29N3O3S MW 451.59 g/mol Purity >90% as per NMR
InChI
InChI=1S/C25H29N3O3S/c1-15-19(23(29)28(27-15)17-9-7-6-8-10-17)14-26-22-21(24(30)31-5)18-12-11-16(25(2,3)4)13-20(18)32-22/h6-10,14,16,26H,11-13H2,1-5H3/b19-14+InChIKey
ZCVFGLZSGPVFTH-XMHGGMMESA-NSynonyms
CC1=NN(C(=O)C1=CNC2=C(C3=C(S2)CC(CC3)C(C)(C)C)C(=O)OC)C4=CC=CC=C4
COC(=O)c1c(NC=C2C(=NN(C2=O)c2ccccc2)C)sc2c1CCC(C2)C(C)(C)C
InChI=1SC25H29N3O3Sc11519(23(29)28(2715)1797681017)14262221(24(30)315)18121116(25(23)4)1320(18)3222h610141626H1113H215H3b1914+
methyl6tertbutyl2(((E)(3methyl5oxo1phenyl15dihydro4Hpyrazol4ylidene)methyl)amino)4567tetrahydro1benzothiophene3carboxylate
methyl6tertbutyl2(((E)(3methyl5oxo1phenylpyrazol4ylidene)methyl)amino)4567tetrahydro1benzothiophene3carboxylate
MFCD18172806
ZINC000102580621
ZINC000102580623
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