2-phenoxyethyl 2-[1-[(3-bromanyl-4-butoxy-phenyl)carbonylcarbamothioyl]-3-oxidanylidene-piperazin-2-yl]ethanoate

Systemtic Name: 2-phenoxyethyl 2-[1-[(3-bromanyl-4-butoxy-phenyl)carbonylcarbamothioyl]-3-oxidanylidene-piperazin-2-yl]ethanoate Openeye Name: 2-phenoxyethyl 2-[1-[(3-bromo-4-butoxy-benzoyl)carbamothioyl]-3-oxo-piperazin-2-yl]acetate CAS Name: 2-[1-[[[(3-bromo-4-butoxyphenyl)-oxomethyl]amino]-sulfanylidenemethyl]-3-oxo-2-piperazinyl]acetic acid 2-phenoxyethyl ester IUPAC Name: 2-phenoxyethyl 2-[1-[(3-bromo-4-butoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate Traditional Name: 2-[1-[(3-bromo-4-butoxy-benzoyl)thiocarbamoyl]-3-keto-piperazin-2-yl]acetic acid 2-phenoxyethyl ester Formula: C26H30BrN3O6S MolecularWeight: 592.5019

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCOC1=C(C=C(C=C1)C(=O)NC(=S)N2CCNC(=O)C2CC(=O)OCCOC3=CC=CC=C3)Br

Isomeric SMILES

CCCCOC1=C(C=C(C=C1)C(=O)NC(=S)N2CCNC(=O)C2CC(=O)OCCOC3=CC=CC=C3)Br

InChI

InChI=1S/C26H30BrN3O6S/c1-2-3-13-35-22-10-9-18(16-20(22)27)24(32)29-26(37)30-12-11-28-25(33)21(30)17-23(31)36-15-14-34-19-7-5-4-6-8-19/h4-10,16,21H,2-3,11-15,17H2,1H3,(H,28,33)(H,29,32,37)