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

Systemtic Name: 3-phenylpropyl 2-[1-[(5-bromanyl-2-ethoxy-phenyl)carbonylcarbamothioyl]-3-oxidanylidene-piperazin-2-yl]ethanoate Openeye Name: 3-phenylpropyl 2-[1-[(5-bromo-2-ethoxy-benzoyl)carbamothioyl]-3-oxo-piperazin-2-yl]acetate CAS Name: 2-[1-[[[(5-bromo-2-ethoxyphenyl)-oxomethyl]amino]-sulfanylidenemethyl]-3-oxo-2-piperazinyl]acetic acid 3-phenylpropyl ester IUPAC Name: 3-phenylpropyl 2-[1-[(5-bromo-2-ethoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate Traditional Name: 2-[1-[(5-bromo-2-ethoxy-benzoyl)thiocarbamoyl]-3-keto-piperazin-2-yl]acetic acid 3-phenylpropyl ester Formula: C25H28BrN3O5S MolecularWeight: 562.47592

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=C(C=C(C=C1)Br)C(=O)NC(=S)N2CCNC(=O)C2CC(=O)OCCCC3=CC=CC=C3

Isomeric SMILES

CCOC1=C(C=C(C=C1)Br)C(=O)NC(=S)N2CCNC(=O)C2CC(=O)OCCCC3=CC=CC=C3

InChI

InChI=1S/C25H28BrN3O5S/c1-2-33-21-11-10-18(26)15-19(21)23(31)28-25(35)29-13-12-27-24(32)20(29)16-22(30)34-14-6-9-17-7-4-3-5-8-17/h3-5,7-8,10-11,15,20H,2,6,9,12-14,16H2,1H3,(H,27,32)(H,28,31,35)