methyl 4-[2-(1-adamantylsulfanyl)ethanoyl]-1-cyclopropyl-2,5-dimethyl-pyrrole-3-carboxylate

Systemtic Name: methyl 4-[2-(1-adamantylsulfanyl)ethanoyl]-1-cyclopropyl-2,5-dimethyl-pyrrole-3-carboxylate Openeye Name: methyl 4-[2-(1-adamantylsulfanyl)acetyl]-1-cyclopropyl-2,5-dimethyl-pyrrole-3-carboxylate CAS Name: 4-[2-(1-adamantylthio)-1-oxoethyl]-1-cyclopropyl-2,5-dimethyl-3-pyrrolecarboxylic acid methyl ester IUPAC Name: methyl 4-[2-(1-adamantylsulfanyl)acetyl]-1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate Traditional Name: 4-[2-(1-adamantylthio)acetyl]-1-cyclopropyl-2,5-dimethyl-pyrrole-3-carboxylic acid methyl ester Formula: C23H31NO3S MolecularWeight: 401.56214

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=C(N1C2CC2)C)C(=O)OC)C(=O)CSC34CC5CC(C3)CC(C5)C4

Isomeric SMILES

CC1=C(C(=C(N1C2CC2)C)C(=O)OC)C(=O)CSC34CC5CC(C3)CC(C5)C4

InChI

InChI=1S/C23H31NO3S/c1-13-20(21(22(26)27-3)14(2)24(13)18-4-5-18)19(25)12-28-23-9-15-6-16(10-23)8-17(7-15)11-23/h15-18H,4-12H2,1-3H3