(E)-but-2-enedioic acid; N-(4-chloranyl-1-benzothiophen-3-yl)-N-(2-methylpropyl)pyridin-4-amine

Systemtic Name: (E)-but-2-enedioic acid; N-(4-chloranyl-1-benzothiophen-3-yl)-N-(2-methylpropyl)pyridin-4-amine Openeye Name: N-(4-chlorobenzothiophen-3-yl)-N-isobutyl-pyridin-4-amine; fumaric acid CAS Name: (E)-2-butenedioic acid; N-(4-chloro-1-benzothiophen-3-yl)-N-(2-methylpropyl)-4-pyridinamine IUPAC Name: (E)-but-2-enedioic acid; N-(4-chloro-1-benzothiophen-3-yl)-N-(2-methylpropyl)pyridin-4-amine Traditional Name: (4-chlorobenzothiophen-3-yl)-isobutyl-(4-pyridyl)amine; fumaric acid Formula: C21H21ClN2O4S MolecularWeight: 432.92044

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CN(C1=CC=NC=C1)C2=CSC3=C2C(=CC=C3)Cl.C(=CC(=O)O)C(=O)O

Isomeric SMILES

CC(C)CN(C1=CC=NC=C1)C2=CSC3=C2C(=CC=C3)Cl.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C17H17ClN2S.C4H4O4/c1-12(2)10-20(13-6-8-19-9-7-13)15-11-21-16-5-3-4-14(18)17(15)16;5-3(6)1-2-4(7)8/h3-9,11-12H,10H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+