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

Systemtic Name: 3-(4-methylsulfanylphenyl)carbonyl-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-9-carboxylic acid Openeye Name: 3-(4-methylsulfanylbenzoyl)-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-9-carboxylic acid CAS Name: 3-[[4-(methylthio)phenyl]-oxomethyl]-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-9-carboxylic acid IUPAC Name: 3-(4-methylsulfanylbenzoyl)-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-9-carboxylic acid Traditional Name: 3-[4-(methylthio)benzoyl]-6,7,8,9-tetrahydro-5H-pyrrol[1,2-a]azepine-9-carboxylic acid Formula: C18H19NO3S MolecularWeight: 329.41336

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=CC=C(C=C1)C(=O)C2=CC=C3N2CCCCC3C(=O)O

Isomeric SMILES

CSC1=CC=C(C=C1)C(=O)C2=CC=C3N2CCCCC3C(=O)O

InChI

InChI=1S/C18H19NO3S/c1-23-13-7-5-12(6-8-13)17(20)16-10-9-15-14(18(21)22)4-2-3-11-19(15)16/h5-10,14H,2-4,11H2,1H3,(H,21,22)