1-[2-(2-dimethylaminoethylsulfanyl)ethyl]-4-(isoquinolin-3-ylcarbonylamino)pyrrole-2-carboxylic acid

Systemtic Name: 1-[2-(2-dimethylaminoethylsulfanyl)ethyl]-4-(isoquinolin-3-ylcarbonylamino)pyrrole-2-carboxylic acid Openeye Name: 1-[2-(2-dimethylaminoethylsulfanyl)ethyl]-4-(isoquinoline-3-carbonylamino)pyrrole-2-carboxylic acid CAS Name: 1-[2-(2-dimethylaminoethylthio)ethyl]-4-[[3-isoquinolinyl(oxo)methyl]amino]-2-pyrrolecarboxylic acid IUPAC Name: 1-[2-(2-dimethylaminoethylsulfanyl)ethyl]-4-(isoquinoline-3-carbonylamino)pyrrole-2-carboxylic acid Traditional Name: 1-[2-(2-dimethylaminoethylthio)ethyl]-4-(isoquinoline-3-carbonylamino)pyrrole-2-carboxylic acid Formula: C21H24N4O3S MolecularWeight: 412.50526

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Descriptors Computed from Structure

Canonical SMILES:

CN(C)CCSCCN1C=C(C=C1C(=O)O)NC(=O)C2=CC3=CC=CC=C3C=N2

Isomeric SMILES

CN(C)CCSCCN1C=C(C=C1C(=O)O)NC(=O)C2=CC3=CC=CC=C3C=N2

InChI

InChI=1S/C21H24N4O3S/c1-24(2)7-9-29-10-8-25-14-17(12-19(25)21(27)28)23-20(26)18-11-15-5-3-4-6-16(15)13-22-18/h3-6,11-14H,7-10H2,1-2H3,(H,23,26)(H,27,28)