Vitas-M small molecule compound
2-[7,7-dimethyl-4-(3-nitrophenyl)-2,5-dioxo-3,4,5,6,7,8-hexahydroquinolin-1(2H)-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonitrile
Catalog ID
STK780885
SMILES N#Cc1c(sc2c1CCCCC2)N1C(=O)CC(C2=C1CC(C)(C)CC2=O)c1cccc(c1)[N+](=O)[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 C27H27N3O4S MW 489.60 g/mol Purity >90% as per NMR
InChI
InChI=1S/C27H27N3O4S/c1-27(2)13-21-25(22(31)14-27)19(16-7-6-8-17(11-16)30(33)34)12-24(32)29(21)26-20(15-28)18-9-4-3-5-10-23(18)35-26/h6-8,11,19H,3-5,9-10,12-14H2,1-2H3InChIKey
HQBXSMWJOPVQHM-UHFFFAOYSA-NSynonyms
2(77dimethyl4(3nitrophenyl)25dioxo345678hexahydroquinolin1(2H)yl)5678tetrahydro4Hcyclohepta(b)thiophene3carbonitrile
2(77dimethyl4(3nitrophenyl)25dioxo3468tetrahydroquinolin1yl)5678tetrahydro4Hcyclohepta(b)thiophene3carbonitrile
CC1(CC2=C(C(CC(=O)N2C3=C(C4=C(S3)CCCCC4)C#N)C5=CC(=CC=C5)(N+)(=O)(O))C(=O)C1)C
InChI=1SC27H27N3O4Sc127(2)132125(22(31)1427)19(1676817(1116)30(33)34)1224(32)29(21)2620(1528)1894351023(18)3526h681119H359101214H212H3
MFCD06013978
N#Cc1c(sc2c1CCCCC2)N1C(=O)CC(C2=C1CC(C)(C)CC2=O)c1cccc(c1)(N+)(=O)(O)
ZINC000001432339
ZINC000001432340
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