1-[(3S)-3-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ium-1-yl-ethanone

Systemtic Name: 1-[(3S)-3-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ium-1-yl-ethanone Openeye Name: 1-[(3S)-3-(2,3-dimethoxyphenyl)-5-(2-thienyl)-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ium-1-yl-ethanone CAS Name: 1-[(3S)-3-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-(1-piperidin-1-iumyl)ethanone IUPAC Name: 1-[(3S)-3-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-piperidin-1-ium-1-ylethanone Traditional Name: 1-[(5S)-5-(2,3-dimethoxyphenyl)-3-(2-thienyl)-2-pyrazolin-1-yl]-2-piperidin-1-ium-1-yl-ethanone Formula: C22H28N3O3S+ MolecularWeight: 414.54102

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=CC(=C1OC)C2CC(=NN2C(=O)C[NH+]3CCCCC3)C4=CC=CS4

Isomeric SMILES

COC1=CC=CC(=C1OC)[C@@H]2CC(=NN2C(=O)C[NH+]3CCCCC3)C4=CC=CS4

InChI

InChI=1S/C22H27N3O3S/c1-27-19-9-6-8-16(22(19)28-2)18-14-17(20-10-7-13-29-20)23-25(18)21(26)15-24-11-4-3-5-12-24/h6-10,13,18H,3-5,11-12,14-15H2,1-2H3/p+1/t18-/m0/s1