Vitas-M small molecule compound
1-{6-[3-(cyclopentyloxy)phenyl]-3-(prop-2-en-1-ylsulfanyl)[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7(6H)-yl}propan-1-one
Catalog ID
STK980240
SMILES C=CCSc1nnc2c(n1)OC(c1cccc(c1)OC1CCCC1)N(c1c2cccc1)C(=O)CC
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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 C27H28N4O3S MW 488.61 g/mol Purity >90% as per NMR
InChI
InChI=1S/C27H28N4O3S/c1-3-16-35-27-28-25-24(29-30-27)21-14-7-8-15-22(21)31(23(32)4-2)26(34-25)18-10-9-13-20(17-18)33-19-11-5-6-12-19/h3,7-10,13-15,17,19,26H,1,4-6,11-12,16H2,2H3InChIKey
CQCGUQAEHDHYAJ-UHFFFAOYSA-NSynonyms
1(6(3(cyclopentyloxy)phenyl)3(prop2en1ylsulfanyl)(124)triazino(56d)(31)benzoxazepin7(6H)yl)propan1one
1(6(3CYCLOPENTYLOXYPHENYL)3PROP2ENYLSULFANYL6H(124)TRIAZINO(56D)(31)BENZOXAZEPIN7YL)PROPAN1ONE
3(ALLYLSULFANYL)6(3(CYCLOPENTYLOXY)PHENYL)7PROPIONYL67DIHYDRO(124)TRIAZINO(56D)(31)BENZOXAZEPINE
CCC(=O)N1C(OC2=C(C3=CC=CC=C31)N=NC(=N2)SCC=C)C4=CC(=CC=C4)OC5CCCC5
InChI=1SC27H28N4O3Sc13163527282524(293027)2114781522(21)31(23(32)42)26(3425)181091320(1718)331911561219h37101315171926H146111216H22H3
MFCD03784994
ZINC000002114399
ZINC000002122443
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