ethanedioic acid; 2-[2-[(prop-2-enylamino)methyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

Systemtic Name: ethanedioic acid; 2-[2-[(prop-2-enylamino)methyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile Openeye Name: 2-[2-[(allylamino)methyl]pyrrol-1-yl]-4,5,6,7-tetrahydrobenzothiophene-3-carbonitrile; oxalic acid CAS Name: oxalic acid; 2-[2-[(prop-2-enylamino)methyl]-1-pyrrolyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile IUPAC Name: oxalic acid; 2-[2-[(prop-2-enylamino)methyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile Traditional Name: 2-[2-[(allylamino)methyl]pyrrol-1-yl]-4,5,6,7-tetrahydrobenzothiophene-3-carbonitrile; oxalic acid Formula: C19H21N3O4S MolecularWeight: 387.45274

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Descriptors Computed from Structure

Canonical SMILES:

C=CCNCC1=CC=CN1C2=C(C3=C(S2)CCCC3)C#N.C(=O)(C(=O)O)O

Isomeric SMILES

C=CCNCC1=CC=CN1C2=C(C3=C(S2)CCCC3)C#N.C(=O)(C(=O)O)O

InChI

InChI=1S/C17H19N3S.C2H2O4/c1-2-9-19-12-13-6-5-10-20(13)17-15(11-18)14-7-3-4-8-16(14)21-17;3-1(4)2(5)6/h2,5-6,10,19H,1,3-4,7-9,12H2;(H,3,4)(H,5,6)