Vitas-M small molecule compound

1-{[2-(4-bromophenyl)-2-oxoethyl]sulfanyl}-4-(2-methoxyphenyl)-4H-spiro[benzo[h][1,2,4]triazolo[4,3-a]quinazoline-6,1'-cyclohexan]-5(7H)-one

Catalog ID
STK525566
SMILES COc1ccccc1n1c2nnc(n2c2c(c1=O)C1(CCCCC1)Cc1c2cccc1)SCC(=O)c1ccc(cc1)Br

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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 C33H29BrN4O3S MW 641.59 g/mol Purity >90% as per NMR
InChI
InChI=1S/C33H29BrN4O3S/c1-41-27-12-6-5-11-25(27)37-30(40)28-29(24-10-4-3-9-22(24)19-33(28)17-7-2-8-18-33)38-31(37)35-36-32(38)42-20-26(39)21-13-15-23(34)16-14-21/h3-6,9-16H,2,7-8,17-20H2,1H3
InChIKey
MKXBILLQKHGRGQ-UHFFFAOYSA-N
Synonyms

1((2(4bromophenyl)2oxoethyl)sulfanyl)4(2methoxyphenyl)4Hspiro(benzo(h)(124)triazolo(43a)quinazoline61cyclohexan)5(7H)one
1((2(4BROMOPHENYL)2OXOETHYL)SULFANYL)4(2METHOXYPHENYL)67DIHYDROSPIRO(BENZO(H)(124)TRIAZOLO(43A)QUINAZOLINE61CYCLOHEXANE)5(4H)ONE
1((2(4bromophenyl)2oxoethyl)thio)4(2methoxyphenyl)4Hspiro(benzo(h)(124)triazolo(43a)quinazoline61cyclohexan)5(7H)one
COC1=CC=CC=C1N2C(=O)C3=C(C4=CC=CC=C4CC35CCCCC5)N6C2=NN=C6SCC(=O)C7=CC=C(C=C7)Br
InChI=1SC33H29BrN4O3Sc1412712651125(27)3730(40)2829(241043922(24)1933(28)177281833)3831(37)353632(38)422026(39)21131523(34)161421h36916H2781720H21H3
MFCD01959399
ZINC000008432511
ZINC8432511

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Available files

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