[2-(azepan-1-yl)-2-oxidanylidene-ethyl] 3-methyl-1-(phenylmethyl)thieno[2,3-c]pyrazole-5-carboxylate

Systemtic Name: [2-(azepan-1-yl)-2-oxidanylidene-ethyl] 3-methyl-1-(phenylmethyl)thieno[2,3-c]pyrazole-5-carboxylate Openeye Name: [2-(azepan-1-yl)-2-oxo-ethyl] 1-benzyl-3-methyl-thieno[2,3-c]pyrazole-5-carboxylate CAS Name: 3-methyl-1-(phenylmethyl)-5-thieno[2,3-c]pyrazolecarboxylic acid [2-(1-azepanyl)-2-oxoethyl] ester IUPAC Name: [2-(azepan-1-yl)-2-oxoethyl] 1-benzyl-3-methylthieno[2,3-c]pyrazole-5-carboxylate Traditional Name: 1-benzyl-3-methyl-thieno[2,3-c]pyrazole-5-carboxylic acid [2-(azepan-1-yl)-2-keto-ethyl] ester Formula: C22H25N3O3S MolecularWeight: 411.5172

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NN(C2=C1C=C(S2)C(=O)OCC(=O)N3CCCCCC3)CC4=CC=CC=C4

Isomeric SMILES

CC1=NN(C2=C1C=C(S2)C(=O)OCC(=O)N3CCCCCC3)CC4=CC=CC=C4

InChI

InChI=1S/C22H25N3O3S/c1-16-18-13-19(22(27)28-15-20(26)24-11-7-2-3-8-12-24)29-21(18)25(23-16)14-17-9-5-4-6-10-17/h4-6,9-10,13H,2-3,7-8,11-12,14-15H2,1H3