Vitas-M small molecule compound

ethyl 3'-(3-nitrophenyl)-2-phenyl-4-[4-(propan-2-yl)phenyl]-2H,3'H-spiro[phthalazine-1,2'-[1,3,4]thiadiazole]-5'-carboxylate

Catalog ID
STK733628
SMILES CCOC(=O)C1=NN(C2(S1)N(N=C(c1c2cccc1)c1ccc(cc1)C(C)C)c1ccccc1)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 C33H29N5O4S MW 591.69 g/mol Purity >90% as per NMR
InChI
InChI=1S/C33H29N5O4S/c1-4-42-32(39)31-35-37(26-13-10-14-27(21-26)38(40)41)33(43-31)29-16-9-8-15-28(29)30(24-19-17-23(18-20-24)22(2)3)34-36(33)25-11-6-5-7-12-25/h5-22H,4H2,1-3H3
InChIKey
FRNWDZQXLJBDOA-UHFFFAOYSA-N
Synonyms

CCOC(=O)C1=NN(C2(S1)C3=CC=CC=C3C(=NN2C4=CC=CC=C4)C5=CC=C(C=C5)C(C)C)C6=CC(=CC=C6)(N+)(=O)(O)
CCOC(=O)C1=NN(C2(S1)N(N=C(c1c2cccc1)c1ccc(cc1)C(C)C)c1ccccc1)c1cccc(c1)(N+)(=O)(O)
ethyl3(3nitrophenyl)2phenyl4(4(propan2yl)phenyl)2H3Hspiro(phthalazine12(134)thiadiazole)5carboxylate
ETHYL4(3NITROPHENYL)2PHENYL4(4PROPAN2YLPHENYL)SPIRO(134THIADIAZOLE51PHTHALAZINE)2CARBOXYLATE
ethyl4(4isopropylphenyl)3(3nitrophenyl)2phenyl2H3Hspiro(phthalazine12(134)thiadiazole)5carboxylate
InChI=1SC33H29N5O4Sc144232(39)313537(2613101427(2126)38(40)41)33(4331)2916981528(29)30(24191723(182024)22(2)3)3436(33)25116571225h522H4H213H3
MFCD00754968
ZINC000097999432
ZINC000097999433

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Available files

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