ethanedioic acid; [2-[6-[(phenylmethyl)amino]hexylsulfanyl]-6-propan-2-yl-pyridin-3-yl]-thiophen-2-yl-methanone

Systemtic Name: ethanedioic acid; [2-[6-[(phenylmethyl)amino]hexylsulfanyl]-6-propan-2-yl-pyridin-3-yl]-thiophen-2-yl-methanone Openeye Name: [2-[6-(benzylamino)hexylsulfanyl]-6-isopropyl-3-pyridyl]-(2-thienyl)methanone; oxalic acid CAS Name: oxalic acid; [2-[6-[(phenylmethyl)amino]hexylthio]-6-propan-2-yl-3-pyridinyl]-thiophen-2-ylmethanone IUPAC Name: [2-[6-(benzylamino)hexylsulfanyl]-6-propan-2-ylpyridin-3-yl]-thiophen-2-ylmethanone; oxalic acid Traditional Name: [2-[6-(benzylamino)hexylthio]-6-isopropyl-3-pyridyl]-(2-thienyl)methanone; oxalic acid Formula: C28H34N2O5S2 MolecularWeight: 542.70996

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C1=NC(=C(C=C1)C(=O)C2=CC=CS2)SCCCCCCNCC3=CC=CC=C3.C(=O)(C(=O)O)O

Isomeric SMILES

CC(C)C1=NC(=C(C=C1)C(=O)C2=CC=CS2)SCCCCCCNCC3=CC=CC=C3.C(=O)(C(=O)O)O

InChI

InChI=1S/C26H32N2OS2.C2H2O4/c1-20(2)23-15-14-22(25(29)24-13-10-18-30-24)26(28-23)31-17-9-4-3-8-16-27-19-21-11-6-5-7-12-21;3-1(4)2(5)6/h5-7,10-15,18,20,27H,3-4,8-9,16-17,19H2,1-2H3;(H,3,4)(H,5,6)