ethyl 4-[[3-pyrrolidin-1-ylpropyl(thiophen-2-ylmethyl)carbamothioyl]amino]benzoate

Systemtic Name: ethyl 4-[[3-pyrrolidin-1-ylpropyl(thiophen-2-ylmethyl)carbamothioyl]amino]benzoate Openeye Name: ethyl 4-[[3-pyrrolidin-1-ylpropyl(2-thienylmethyl)carbamothioyl]amino]benzoate CAS Name: 4-[[[3-(1-pyrrolidinyl)propyl-(thiophen-2-ylmethyl)amino]-sulfanylidenemethyl]amino]benzoic acid ethyl ester IUPAC Name: ethyl 4-[[3-pyrrolidin-1-ylpropyl(thiophen-2-ylmethyl)carbamothioyl]amino]benzoate Traditional Name: 4-[[3-pyrrolidinopropyl(2-thenyl)thiocarbamoyl]amino]benzoic acid ethyl ester Formula: C22H29N3O2S2 MolecularWeight: 431.61456

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC=C(C=C1)NC(=S)N(CCCN2CCCC2)CC3=CC=CS3

Isomeric SMILES

CCOC(=O)C1=CC=C(C=C1)NC(=S)N(CCCN2CCCC2)CC3=CC=CS3

InChI

InChI=1S/C22H29N3O2S2/c1-2-27-21(26)18-8-10-19(11-9-18)23-22(28)25(17-20-7-5-16-29-20)15-6-14-24-12-3-4-13-24/h5,7-11,16H,2-4,6,12-15,17H2,1H3,(H,23,28)