ethyl 4-[[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-yl-ethyl]carbamothioylamino]benzoate

Systemtic Name: ethyl 4-[[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-yl-ethyl]carbamothioylamino]benzoate Openeye Name: ethyl 4-[[(2S)-2-(2-furyl)-2-pyrrolidin-1-ium-1-yl-ethyl]carbamothioylamino]benzoate CAS Name: 4-[[[[(2S)-2-(2-furanyl)-2-(1-pyrrolidin-1-iumyl)ethyl]amino]-sulfanylidenemethyl]amino]benzoic acid ethyl ester IUPAC Name: ethyl 4-[[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]carbamothioylamino]benzoate Traditional Name: 4-[[(2S)-2-(2-furyl)-2-pyrrolidin-1-ium-1-yl-ethyl]thiocarbamoylamino]benzoic acid ethyl ester Formula: C20H26N3O3S+ MolecularWeight: 388.50374

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC=C(C=C1)NC(=S)NCC(C2=CC=CO2)[NH+]3CCCC3

Isomeric SMILES

CCOC(=O)C1=CC=C(C=C1)NC(=S)NC[C@@H](C2=CC=CO2)[NH+]3CCCC3

InChI

InChI=1S/C20H25N3O3S/c1-2-25-19(24)15-7-9-16(10-8-15)22-20(27)21-14-17(18-6-5-13-26-18)23-11-3-4-12-23/h5-10,13,17H,2-4,11-12,14H2,1H3,(H2,21,22,27)/p+1/t17-/m0/s1