2-(4-aminophenyl)-7-[[2,6-bis(fluoranyl)phenyl]methyl]-3-[[methyl-(phenylmethyl)amino]methyl]-5-(2-methylpropanoyl)thieno[2,3-b]pyridin-4-one; (E)-but-2-enedioic acid

Systemtic Name: 2-(4-aminophenyl)-7-[[2,6-bis(fluoranyl)phenyl]methyl]-3-[[methyl-(phenylmethyl)amino]methyl]-5-(2-methylpropanoyl)thieno[2,3-b]pyridin-4-one; (E)-but-2-enedioic acid Openeye Name: 2-(4-aminophenyl)-3-[[benzyl(methyl)amino]methyl]-7-[(2,6-difluorophenyl)methyl]-5-(2-methylpropanoyl)thieno[2,3-b]pyridin-4-one; fumaric acid CAS Name: 2-(4-aminophenyl)-7-[(2,6-difluorophenyl)methyl]-5-(2-methyl-1-oxopropyl)-3-[[methyl-(phenylmethyl)amino]methyl]-4-thieno[2,3-b]pyridinone; (E)-2-butenedioic acid IUPAC Name: 2-(4-aminophenyl)-3-[[benzyl(methyl)amino]methyl]-7-[(2,6-difluorophenyl)methyl]-5-(2-methylpropanoyl)thieno[2,3-b]pyridin-4-one; (E)-but-2-enedioic acid Traditional Name: 2-(4-aminophenyl)-3-[[benzyl(methyl)amino]methyl]-7-(2,6-difluorobenzyl)-5-isobutyryl-thieno[2,3-b]pyridin-4-one; fumaric acid Formula: C37H35F2N3O6S MolecularWeight: 687.752106

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C(=O)C1=CN(C2=C(C1=O)C(=C(S2)C3=CC=C(C=C3)N)CN(C)CC4=CC=CC=C4)CC5=C(C=CC=C5F)F.C(=CC(=O)O)C(=O)O

Isomeric SMILES

CC(C)C(=O)C1=CN(C2=C(C1=O)C(=C(S2)C3=CC=C(C=C3)N)CN(C)CC4=CC=CC=C4)CC5=C(C=CC=C5F)F.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C33H31F2N3O2S.C4H4O4/c1-20(2)30(39)26-19-38(18-24-27(34)10-7-11-28(24)35)33-29(31(26)40)25(17-37(3)16-21-8-5-4-6-9-21)32(41-33)22-12-14-23(36)15-13-22;5-3(6)1-2-4(7)8/h4-15,19-20H,16-18,36H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+