Vitas-M small molecule compound

methyl 4-{3-[(E)-(6-hydroxy-4-oxo-2-sulfanylpyrimidin-5(4H)-ylidene)methyl]-2,5-dimethyl-1H-pyrrol-1-yl}benzoate

Catalog ID
STK854244
SMILES COC(=O)c1ccc(cc1)n1c(C)cc(c1C)/C=C/1\C(=NC(=NC1=O)S)O

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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 C19H17N3O4S MW 383.43 g/mol Purity >90% as per NMR
InChI
InChI=1S/C19H17N3O4S/c1-10-8-13(9-15-16(23)20-19(27)21-17(15)24)11(2)22(10)14-6-4-12(5-7-14)18(25)26-3/h4-9H,1-3H3,(H2,20,21,23,24,27)
InChIKey
WBIJQWXCICRCQR-UHFFFAOYSA-N
Synonyms

CC1=CC(=C(N1C2=CC=C(C=C2)C(=O)OC)C)C=C3C(=O)NC(=S)NC3=O
COC(=O)c1ccc(cc1)n1c(C)cc(c1C)C=C1C(=NC(=NC1=O)S)O
InChI=1SC19H17N3O4Sc110813(91516(23)2019(27)2117(15)24)11(2)22(10)146412(5714)18(25)263h49H13H3(H22021232427)
METHYL4(3((46DIOXO2SULFANYLIDENE13DIAZINAN5YLIDENE)METHYL)25DIMETHYLPYRROL1YL)BENZOATE
METHYL4(3((46DIOXO2THIOXOTETRAHYDROPYRIMIDIN5(2H)YLIDENE)METHYL)25DIMETHYL1HPYRROL1YL)BENZOATE
methyl4(3((E)(6hydroxy4oxo2sulfanylpyrimidin5(4H)ylidene)methyl)25dimethyl1Hpyrrol1yl)benzoate
MFCD08735869
ZINC000008743101
ZINC8743101

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Available files

Download the SDF, MOL, 3D structure and SDS documents from Vitas-M.