ethyl 3-(4-methylpentanoylcarbamothioylamino)-4-[4-(phenylcarbonyl)piperazin-1-yl]benzoate

Systemtic Name: ethyl 3-(4-methylpentanoylcarbamothioylamino)-4-[4-(phenylcarbonyl)piperazin-1-yl]benzoate Openeye Name: ethyl 4-(4-benzoylpiperazin-1-yl)-3-(4-methylpentanoylcarbamothioylamino)benzoate CAS Name: 4-(4-benzoyl-1-piperazinyl)-3-[[[(4-methyl-1-oxopentyl)amino]-sulfanylidenemethyl]amino]benzoic acid ethyl ester IUPAC Name: ethyl 4-(4-benzoylpiperazin-1-yl)-3-(4-methylpentanoylcarbamothioylamino)benzoate Traditional Name: 4-(4-benzoylpiperazino)-3-(4-methylpentanoylthiocarbamoylamino)benzoic acid ethyl ester Formula: C27H34N4O4S MolecularWeight: 510.64826

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC(=C(C=C1)N2CCN(CC2)C(=O)C3=CC=CC=C3)NC(=S)NC(=O)CCC(C)C

Isomeric SMILES

CCOC(=O)C1=CC(=C(C=C1)N2CCN(CC2)C(=O)C3=CC=CC=C3)NC(=S)NC(=O)CCC(C)C

InChI

InChI=1S/C27H34N4O4S/c1-4-35-26(34)21-11-12-23(22(18-21)28-27(36)29-24(32)13-10-19(2)3)30-14-16-31(17-15-30)25(33)20-8-6-5-7-9-20/h5-9,11-12,18-19H,4,10,13-17H2,1-3H3,(H2,28,29,32,36)