methyl 3-[(3-ethoxyphenyl)carbonylcarbamothioylamino]-4-(4-methylpiperazin-1-yl)benzoate

Systemtic Name: methyl 3-[(3-ethoxyphenyl)carbonylcarbamothioylamino]-4-(4-methylpiperazin-1-yl)benzoate Openeye Name: methyl 3-[(3-ethoxybenzoyl)carbamothioylamino]-4-(4-methylpiperazin-1-yl)benzoate CAS Name: 3-[[[[(3-ethoxyphenyl)-oxomethyl]amino]-sulfanylidenemethyl]amino]-4-(4-methyl-1-piperazinyl)benzoic acid methyl ester IUPAC Name: methyl 3-[(3-ethoxybenzoyl)carbamothioylamino]-4-(4-methylpiperazin-1-yl)benzoate Traditional Name: 3-[(3-ethoxybenzoyl)thiocarbamoylamino]-4-(4-methylpiperazino)benzoic acid methyl ester Formula: C23H28N4O4S MolecularWeight: 456.55782

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCOC1=CC=CC(=C1)C(=O)NC(=S)NC2=C(C=CC(=C2)C(=O)OC)N3CCN(CC3)C

Isomeric SMILES

CCOC1=CC=CC(=C1)C(=O)NC(=S)NC2=C(C=CC(=C2)C(=O)OC)N3CCN(CC3)C

InChI

InChI=1S/C23H28N4O4S/c1-4-31-18-7-5-6-16(14-18)21(28)25-23(32)24-19-15-17(22(29)30-3)8-9-20(19)27-12-10-26(2)11-13-27/h5-9,14-15H,4,10-13H2,1-3H3,(H2,24,25,28,32)