Vitas-M small molecule compound
3-{[(E)-{1-[2-(cyclohex-1-en-1-yl)ethyl]-4,6-dioxo-2-sulfanyl-1,6-dihydropyrimidin-5(4H)-ylidene}methyl]amino}benzoic acid
Catalog ID
STK559230
SMILES SC1=NC(=O)/C(=C\Nc2cccc(c2)C(=O)O)/C(=O)N1CCC1=CCCCC1
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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 C20H21N3O4S MW 399.47 g/mol Purity >90% as per NMR
InChI
InChI=1S/C20H21N3O4S/c24-17-16(12-21-15-8-4-7-14(11-15)19(26)27)18(25)23(20(28)22-17)10-9-13-5-2-1-3-6-13/h4-5,7-8,11-12,21H,1-3,6,9-10H2,(H,26,27)(H,22,24,28)/b16-12+InChIKey
WKNZHCQDUMIPFK-FOWTUZBSSA-NSynonyms
3(((E)(1(2(cyclohex1en1yl)ethyl)46dioxo2sulfanyl16dihydropyrimidin5(4H)ylidene)methyl)amino)benzoicacid
3(((E)(1(2(CYCLOHEXEN1YL)ETHYL)46DIOXO2SULFANYLIDENE13DIAZINAN5YLIDENE)METHYL)AMINO)BENZOICACID
C1CCC(=CC1)CCN2C(=O)C(=CNC3=CC=CC(=C3)C(=O)O)C(=O)NC2=S
InChI=1SC20H21N3O4Sc241716(12211584714(1115)19(26)27)18(25)23(20(28)2217)109135213613h4578111221H136910H2(H2627)(H222428)b1612+
MFCD04077687
SC1=NC(=O)C(=CNc2cccc(c2)C(=O)O)C(=O)N1CCC1=CCCCC1
ZINC000002211576
ZINC2211576
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