1-[5-methyl-4-[(3-nitrophenyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylic acid

Systemtic Name: 1-[5-methyl-4-[(3-nitrophenyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylic acid Openeye Name: 1-[5-methyl-4-[(3-nitrophenyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylic acid CAS Name: 1-[5-methyl-4-[(3-nitrophenyl)methylamino]-2-thieno[2,3-d]pyrimidinyl]-4-piperidinecarboxylic acid IUPAC Name: 1-[5-methyl-4-[(3-nitrophenyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylic acid Traditional Name: 1-[5-methyl-4-[(3-nitrobenzyl)amino]thieno[2,3-d]pyrimidin-2-yl]isonipecotic acid Formula: C20H21N5O4S MolecularWeight: 427.47684

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CSC2=NC(=NC(=C12)NCC3=CC(=CC=C3)[N+](=O)[O-])N4CCC(CC4)C(=O)O

Isomeric SMILES

CC1=CSC2=NC(=NC(=C12)NCC3=CC(=CC=C3)[N+](=O)[O-])N4CCC(CC4)C(=O)O

InChI

InChI=1S/C20H21N5O4S/c1-12-11-30-18-16(12)17(21-10-13-3-2-4-15(9-13)25(28)29)22-20(23-18)24-7-5-14(6-8-24)19(26)27/h2-4,9,11,14H,5-8,10H2,1H3,(H,26,27)(H,21,22,23)