3-phenylpropyl 2-[1-[(5-bromanyl-2-phenethyloxy-phenyl)carbonylcarbamothioyl]-3-oxidanylidene-piperazin-2-yl]ethanoate

Systemtic Name: 3-phenylpropyl 2-[1-[(5-bromanyl-2-phenethyloxy-phenyl)carbonylcarbamothioyl]-3-oxidanylidene-piperazin-2-yl]ethanoate Openeye Name: 3-phenylpropyl 2-[1-[(5-bromo-2-phenethyloxy-benzoyl)carbamothioyl]-3-oxo-piperazin-2-yl]acetate CAS Name: 2-[1-[[[(5-bromo-2-phenethyloxyphenyl)-oxomethyl]amino]-sulfanylidenemethyl]-3-oxo-2-piperazinyl]acetic acid 3-phenylpropyl ester IUPAC Name: 3-phenylpropyl 2-[1-[(5-bromo-2-phenethyloxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate Traditional Name: 2-[1-[(5-bromo-2-phenethyloxy-benzoyl)thiocarbamoyl]-3-keto-piperazin-2-yl]acetic acid 3-phenylpropyl ester Formula: C31H32BrN3O5S MolecularWeight: 638.57188

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(C(C(=O)N1)CC(=O)OCCCC2=CC=CC=C2)C(=S)NC(=O)C3=C(C=CC(=C3)Br)OCCC4=CC=CC=C4

Isomeric SMILES

C1CN(C(C(=O)N1)CC(=O)OCCCC2=CC=CC=C2)C(=S)NC(=O)C3=C(C=CC(=C3)Br)OCCC4=CC=CC=C4

InChI

InChI=1S/C31H32BrN3O5S/c32-24-13-14-27(39-19-15-23-10-5-2-6-11-23)25(20-24)29(37)34-31(41)35-17-16-33-30(38)26(35)21-28(36)40-18-7-12-22-8-3-1-4-9-22/h1-6,8-11,13-14,20,26H,7,12,15-19,21H2,(H,33,38)(H,34,37,41)