2-methyl-3-(4-methylsulfinylphenyl)carbonyl-5,6,7,8-tetrahydro-3H-pyrrolo[1,2-a]azepine-9-carboxylic acid

Systemtic Name: 2-methyl-3-(4-methylsulfinylphenyl)carbonyl-5,6,7,8-tetrahydro-3H-pyrrolo[1,2-a]azepine-9-carboxylic acid Openeye Name: 2-methyl-3-(4-methylsulfinylbenzoyl)-5,6,7,8-tetrahydro-3H-pyrrolo[1,2-a]azepine-9-carboxylic acid CAS Name: 2-methyl-3-[(4-methylsulfinylphenyl)-oxomethyl]-5,6,7,8-tetrahydro-3H-pyrrolo[1,2-a]azepine-9-carboxylic acid IUPAC Name: 2-methyl-3-(4-methylsulfinylbenzoyl)-5,6,7,8-tetrahydro-3H-pyrrolo[1,2-a]azepine-9-carboxylic acid Traditional Name: 2-methyl-3-(4-methylsulfinylbenzoyl)-5,6,7,8-tetrahydro-3H-pyrrol[1,2-a]azepine-9-carboxylic acid Formula: C19H21NO4S MolecularWeight: 359.43934

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC2=C(CCCCN2C1C(=O)C3=CC=C(C=C3)S(=O)C)C(=O)O

Isomeric SMILES

CC1=CC2=C(CCCCN2C1C(=O)C3=CC=C(C=C3)S(=O)C)C(=O)O

InChI

InChI=1S/C19H21NO4S/c1-12-11-16-15(19(22)23)5-3-4-10-20(16)17(12)18(21)13-6-8-14(9-7-13)25(2)24/h6-9,11,17H,3-5,10H2,1-2H3,(H,22,23)