2-[2-(cyanomethylsulfanyl)ethanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

Systemtic Name: 2-[2-(cyanomethylsulfanyl)ethanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid Openeye Name: 2-[2-(cyanomethylsulfanyl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid CAS Name: 2-[2-(cyanomethylthio)-1-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid IUPAC Name: 2-[2-(cyanomethylsulfanyl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid Traditional Name: 2-[2-(cyanomethylthio)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid Formula: C14H14N2O3S MolecularWeight: 290.33756

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Descriptors Computed from Structure

Canonical SMILES:

C1C(N(CC2=CC=CC=C21)C(=O)CSCC#N)C(=O)O

Isomeric SMILES

C1C(N(CC2=CC=CC=C21)C(=O)CSCC#N)C(=O)O

InChI

InChI=1S/C14H14N2O3S/c15-5-6-20-9-13(17)16-8-11-4-2-1-3-10(11)7-12(16)14(18)19/h1-4,12H,6-9H2,(H,18,19)