methyl 6-[3-[2-(1,3-benzoxazol-2-ylsulfanyl)ethanoyl]-2,5-dimethyl-pyrrol-1-yl]hexanoate

Systemtic Name: methyl 6-[3-[2-(1,3-benzoxazol-2-ylsulfanyl)ethanoyl]-2,5-dimethyl-pyrrol-1-yl]hexanoate Openeye Name: methyl 6-[3-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-2,5-dimethyl-pyrrol-1-yl]hexanoate CAS Name: 6-[3-[2-(1,3-benzoxazol-2-ylthio)-1-oxoethyl]-2,5-dimethyl-1-pyrrolyl]hexanoic acid methyl ester IUPAC Name: methyl 6-[3-[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]-2,5-dimethylpyrrol-1-yl]hexanoate Traditional Name: 6-[3-[2-(1,3-benzoxazol-2-ylthio)acetyl]-2,5-dimethyl-pyrrol-1-yl]hexanoic acid methyl ester Formula: C22H26N2O4S MolecularWeight: 414.51784

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(N1CCCCCC(=O)OC)C)C(=O)CSC2=NC3=CC=CC=C3O2

Isomeric SMILES

CC1=CC(=C(N1CCCCCC(=O)OC)C)C(=O)CSC2=NC3=CC=CC=C3O2

InChI

InChI=1S/C22H26N2O4S/c1-15-13-17(16(2)24(15)12-8-4-5-11-21(26)27-3)19(25)14-29-22-23-18-9-6-7-10-20(18)28-22/h6-7,9-10,13H,4-5,8,11-12,14H2,1-3H3