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2-{(3aR,4R,4aR,7aS,8R,8aR)-3-[4-(cyanomethoxy)phenyl]-5,7-dioxo-3a,4,4a,5,7,7a,8,8a-octahydro-6H-4,8-methano[1,2]oxazolo[4,5-f]isoindol-6-yl}-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

Catalog ID
STK577164
SMILES N#CCOc1ccc(cc1)C1=NO[C@H]2[C@@H]1[C@@H]1C[C@H]2[C@H]2[C@@H]1C(=O)N(C2=O)c1sc2c(c1C#N)CCCC2

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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 C27H22N4O4S MW 498.56 g/mol Purity >90% as per NMR
InChI
InChI=1S/C27H22N4O4S/c28-9-10-34-14-7-5-13(6-8-14)23-22-16-11-17(24(22)35-30-23)21-20(16)25(32)31(26(21)33)27-18(12-29)15-3-1-2-4-19(15)36-27/h5-8,16-17,20-22,24H,1-4,10-11H2/t16-,17+,20+,21-,22+,24+/m0/s1
InChIKey
BXYFOYISGGQXRD-CPIFZSQSSA-N
Synonyms
1164452-55-4
1164452554
2((3aR4R4aR7aS8R8aR)3(4(cyanomethoxy)phenyl)57dioxo3a44a577a88aoctahydro6H48methano(12)oxazolo(45f)isoindol6yl)4567tetrahydro1benzothiophene3carbonitrile
2((3aR4R4aR7aS8R8aR)3(4(cyanomethoxy)phenyl)57dioxo4a577a88ahexahydro3aH48methanoisoxazolo(45f)isoindol6(4H)yl)4567tetrahydrobenzo(b)thiophene3carbonitrile
C1CCC2=C(C1)C(=C(S2)N3C(=O)C4C5CC(C4C3=O)C6C5C(=NO6)C7=CC=C(C=C7)OCC#N)C#N
InChI=1SC27H22N4O4Sc2891034147513(6814)2322161117(24(22)353023)2120(16)25(32)31(26(21)33)2718(1229)15312419(15)3627h581617202224H141011H2t1617+2021+2224m1s1
MFCD18245573
N#CCOc1ccc(cc1)C1=NO(C@H)2(C@@H)1(C@@H)1C(C@H)2(C@H)2(C@@H)1C(=O)N(C2=O)c1sc2c(c1C#N)CCCC2
N#CCOc1ccc(cc1)C1=NO(C@H)2(C@@H)1(C@H)1C(C@@H)2(C@H)2(C@@H)1C(=O)N(C2=O)c1sc2c(c1C#N)CCCC2
ZINC000008773111

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Available files

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