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

Systemtic Name: 2-methyl-3-(3-propylphenyl)carbothioyl-5,6,7,8-tetrahydro-3H-pyrrolo[1,2-a]azepine-9-carboxylic acid Openeye Name: 2-methyl-3-(3-propylbenzenecarbothioyl)-5,6,7,8-tetrahydro-3H-pyrrolo[1,2-a]azepine-9-carboxylic acid CAS Name: 2-methyl-3-[(3-propylphenyl)-sulfanylidenemethyl]-5,6,7,8-tetrahydro-3H-pyrrolo[1,2-a]azepine-9-carboxylic acid IUPAC Name: 2-methyl-3-(3-propylbenzenecarbothioyl)-5,6,7,8-tetrahydro-3H-pyrrolo[1,2-a]azepine-9-carboxylic acid Traditional Name: 2-methyl-3-(3-propylthiobenzoyl)-5,6,7,8-tetrahydro-3H-pyrrol[1,2-a]azepine-9-carboxylic acid Formula: C21H25NO2S MolecularWeight: 355.4937

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Descriptors Computed from Structure

Canonical SMILES:

CCCC1=CC=CC(=C1)C(=S)C2C(=CC3=C(CCCCN23)C(=O)O)C

Isomeric SMILES

CCCC1=CC=CC(=C1)C(=S)C2C(=CC3=C(CCCCN23)C(=O)O)C

InChI

InChI=1S/C21H25NO2S/c1-3-7-15-8-6-9-16(13-15)20(25)19-14(2)12-18-17(21(23)24)10-4-5-11-22(18)19/h6,8-9,12-13,19H,3-5,7,10-11H2,1-2H3,(H,23,24)