ethyl 4-[(S)-(2-acetamido-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-pyridin-2-yl-methyl]piperazin-4-ium-1-carboxylate

Systemtic Name: ethyl 4-[(S)-(2-acetamido-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-pyridin-2-yl-methyl]piperazin-4-ium-1-carboxylate Openeye Name: ethyl 4-[(S)-(2-acetamido-4,5,6,7-tetrahydrobenzothiophen-3-yl)-(2-pyridyl)methyl]piperazin-4-ium-1-carboxylate CAS Name: 4-[(S)-(2-acetamido-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-(2-pyridinyl)methyl]-1-piperazin-4-iumcarboxylic acid ethyl ester IUPAC Name: ethyl 4-[(S)-(2-acetamido-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-pyridin-2-ylmethyl]piperazin-4-ium-1-carboxylate Traditional Name: 4-[(S)-(2-acetamido-4,5,6,7-tetrahydrobenzothiophen-3-yl)-(2-pyridyl)methyl]piperazin-4-ium-1-carboxylic acid ethyl ester Formula: C23H31N4O3S+ MolecularWeight: 443.58224

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)N1CC[NH+](CC1)C(C2=CC=CC=N2)C3=C(SC4=C3CCCC4)NC(=O)C

Isomeric SMILES

CCOC(=O)N1CC[NH+](CC1)[C@H](C2=CC=CC=N2)C3=C(SC4=C3CCCC4)NC(=O)C

InChI

InChI=1S/C23H30N4O3S/c1-3-30-23(29)27-14-12-26(13-15-27)21(18-9-6-7-11-24-18)20-17-8-4-5-10-19(17)31-22(20)25-16(2)28/h6-7,9,11,21H,3-5,8,10,12-15H2,1-2H3,(H,25,28)/p+1/t21-/m1/s1