methyl 3-[3-[2-(1-adamantylsulfanyl)ethanoyl]-2,5-dimethyl-pyrrol-1-yl]propanoate

Systemtic Name: methyl 3-[3-[2-(1-adamantylsulfanyl)ethanoyl]-2,5-dimethyl-pyrrol-1-yl]propanoate Openeye Name: methyl 3-[3-[2-(1-adamantylsulfanyl)acetyl]-2,5-dimethyl-pyrrol-1-yl]propanoate CAS Name: 3-[3-[2-(1-adamantylthio)-1-oxoethyl]-2,5-dimethyl-1-pyrrolyl]propanoic acid methyl ester IUPAC Name: methyl 3-[3-[2-(1-adamantylsulfanyl)acetyl]-2,5-dimethylpyrrol-1-yl]propanoate Traditional Name: 3-[3-[2-(1-adamantylthio)acetyl]-2,5-dimethyl-pyrrol-1-yl]propionic acid methyl ester Formula: C22H31NO3S MolecularWeight: 389.55144

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(N1CCC(=O)OC)C)C(=O)CSC23CC4CC(C2)CC(C4)C3

Isomeric SMILES

CC1=CC(=C(N1CCC(=O)OC)C)C(=O)CSC23CC4CC(C2)CC(C4)C3

InChI

InChI=1S/C22H31NO3S/c1-14-6-19(15(2)23(14)5-4-21(25)26-3)20(24)13-27-22-10-16-7-17(11-22)9-18(8-16)12-22/h6,16-18H,4-5,7-13H2,1-3H3