ethyl 1-[6-nitro-4-[(phenylmethyl)amino]thieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylate

Systemtic Name: ethyl 1-[6-nitro-4-[(phenylmethyl)amino]thieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylate Openeye Name: ethyl 1-[4-(benzylamino)-6-nitro-thieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylate CAS Name: 1-[6-nitro-4-[(phenylmethyl)amino]-2-thieno[2,3-d]pyrimidinyl]-4-piperidinecarboxylic acid ethyl ester IUPAC Name: ethyl 1-[4-(benzylamino)-6-nitrothieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylate Traditional Name: 1-[4-(benzylamino)-6-nitro-thieno[2,3-d]pyrimidin-2-yl]isonipecotic acid ethyl ester Formula: C21H23N5O4S MolecularWeight: 441.50342

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1CCN(CC1)C2=NC(=C3C=C(SC3=N2)[N+](=O)[O-])NCC4=CC=CC=C4

Isomeric SMILES

CCOC(=O)C1CCN(CC1)C2=NC(=C3C=C(SC3=N2)[N+](=O)[O-])NCC4=CC=CC=C4

InChI

InChI=1S/C21H23N5O4S/c1-2-30-20(27)15-8-10-25(11-9-15)21-23-18(22-13-14-6-4-3-5-7-14)16-12-17(26(28)29)31-19(16)24-21/h3-7,12,15H,2,8-11,13H2,1H3,(H,22,23,24)