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

Systemtic Name: 3-(4-butylsulfinylphenyl)carbonyl-2-methyl-5,6,7,8-tetrahydro-3H-pyrrolo[1,2-a]azepine-9-carboxylic acid Openeye Name: 3-(4-butylsulfinylbenzoyl)-2-methyl-5,6,7,8-tetrahydro-3H-pyrrolo[1,2-a]azepine-9-carboxylic acid CAS Name: 3-[(4-butylsulfinylphenyl)-oxomethyl]-2-methyl-5,6,7,8-tetrahydro-3H-pyrrolo[1,2-a]azepine-9-carboxylic acid IUPAC Name: 3-(4-butylsulfinylbenzoyl)-2-methyl-5,6,7,8-tetrahydro-3H-pyrrolo[1,2-a]azepine-9-carboxylic acid Traditional Name: 3-(4-butylsulfinylbenzoyl)-2-methyl-5,6,7,8-tetrahydro-3H-pyrrol[1,2-a]azepine-9-carboxylic acid Formula: C22H27NO4S MolecularWeight: 401.51908

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCS(=O)C1=CC=C(C=C1)C(=O)C2C(=CC3=C(CCCCN23)C(=O)O)C

Isomeric SMILES

CCCCS(=O)C1=CC=C(C=C1)C(=O)C2C(=CC3=C(CCCCN23)C(=O)O)C

InChI

InChI=1S/C22H27NO4S/c1-3-4-13-28(27)17-10-8-16(9-11-17)21(24)20-15(2)14-19-18(22(25)26)7-5-6-12-23(19)20/h8-11,14,20H,3-7,12-13H2,1-2H3,(H,25,26)