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

Systemtic Name: 2-[2-(butylaminomethyl)pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile; ethanedioic acid Openeye Name: 2-[2-(butylaminomethyl)pyrrol-1-yl]-4,5,6,7-tetrahydrobenzothiophene-3-carbonitrile; oxalic acid CAS Name: 2-[2-(butylaminomethyl)-1-pyrrolyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile; oxalic acid IUPAC Name: 2-[2-(butylaminomethyl)pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile; oxalic acid Traditional Name: 2-[2-(butylaminomethyl)pyrrol-1-yl]-4,5,6,7-tetrahydrobenzothiophene-3-carbonitrile; oxalic acid Formula: C20H25N3O4S MolecularWeight: 403.4952

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Descriptors Computed from Structure

Canonical SMILES:

CCCCNCC1=CC=CN1C2=C(C3=C(S2)CCCC3)C#N.C(=O)(C(=O)O)O

Isomeric SMILES

CCCCNCC1=CC=CN1C2=C(C3=C(S2)CCCC3)C#N.C(=O)(C(=O)O)O

InChI

InChI=1S/C18H23N3S.C2H2O4/c1-2-3-10-20-13-14-7-6-11-21(14)18-16(12-19)15-8-4-5-9-17(15)22-18;3-1(4)2(5)6/h6-7,11,20H,2-5,8-10,13H2,1H3;(H,3,4)(H,5,6)