ethyl 3-[2-(3-methylphenoxy)ethanoylcarbamothioylamino]-4-[4-(phenylmethyl)piperazin-1-yl]benzoate

Systemtic Name: ethyl 3-[2-(3-methylphenoxy)ethanoylcarbamothioylamino]-4-[4-(phenylmethyl)piperazin-1-yl]benzoate Openeye Name: ethyl 4-(4-benzylpiperazin-1-yl)-3-[[2-(3-methylphenoxy)acetyl]carbamothioylamino]benzoate CAS Name: 3-[[[[2-(3-methylphenoxy)-1-oxoethyl]amino]-sulfanylidenemethyl]amino]-4-[4-(phenylmethyl)-1-piperazinyl]benzoic acid ethyl ester IUPAC Name: ethyl 4-(4-benzylpiperazin-1-yl)-3-[[2-(3-methylphenoxy)acetyl]carbamothioylamino]benzoate Traditional Name: 4-(4-benzylpiperazino)-3-[[2-(3-methylphenoxy)acetyl]thiocarbamoylamino]benzoic acid ethyl ester Formula: C30H34N4O4S MolecularWeight: 546.68036

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC(=C(C=C1)N2CCN(CC2)CC3=CC=CC=C3)NC(=S)NC(=O)COC4=CC=CC(=C4)C

Isomeric SMILES

CCOC(=O)C1=CC(=C(C=C1)N2CCN(CC2)CC3=CC=CC=C3)NC(=S)NC(=O)COC4=CC=CC(=C4)C

InChI

InChI=1S/C30H34N4O4S/c1-3-37-29(36)24-12-13-27(34-16-14-33(15-17-34)20-23-9-5-4-6-10-23)26(19-24)31-30(39)32-28(35)21-38-25-11-7-8-22(2)18-25/h4-13,18-19H,3,14-17,20-21H2,1-2H3,(H2,31,32,35,39)