(E)-but-2-enedioic acid; 3-[(1S)-3-(methylamino)-1-phenyl-propoxy]-1-benzothiophene-2-carbonitrile

Systemtic Name: (E)-but-2-enedioic acid; 3-[(1S)-3-(methylamino)-1-phenyl-propoxy]-1-benzothiophene-2-carbonitrile Openeye Name: fumaric acid; 3-[(1S)-3-(methylamino)-1-phenyl-propoxy]benzothiophene-2-carbonitrile CAS Name: (E)-2-butenedioic acid; 3-[(1S)-3-(methylamino)-1-phenylpropoxy]-1-benzothiophene-2-carbonitrile IUPAC Name: (E)-but-2-enedioic acid; 3-[(1S)-3-(methylamino)-1-phenylpropoxy]-1-benzothiophene-2-carbonitrile Traditional Name: fumaric acid; 3-[(1S)-3-(methylamino)-1-phenyl-propoxy]benzothiophene-2-carbonitrile Formula: C23H22N2O5S MolecularWeight: 438.49618

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Descriptors Computed from Structure

Canonical SMILES:

CNCCC(C1=CC=CC=C1)OC2=C(SC3=CC=CC=C32)C#N.C(=CC(=O)O)C(=O)O

Isomeric SMILES

CNCC[C@@H](C1=CC=CC=C1)OC2=C(SC3=CC=CC=C32)C#N.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C19H18N2OS.C4H4O4/c1-21-12-11-16(14-7-3-2-4-8-14)22-19-15-9-5-6-10-17(15)23-18(19)13-20;5-3(6)1-2-4(7)8/h2-10,16,21H,11-12H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t16-;/m0./s1