methyl 4-methyl-3-[[4-[2-oxidanylidene-2-(phenethylamino)ethyl]-1,4-diazepan-1-yl]carbothioylamino]thiophene-2-carboxylate

Systemtic Name: methyl 4-methyl-3-[[4-[2-oxidanylidene-2-(phenethylamino)ethyl]-1,4-diazepan-1-yl]carbothioylamino]thiophene-2-carboxylate Openeye Name: methyl 4-methyl-3-[[4-[2-oxo-2-(phenethylamino)ethyl]-1,4-diazepane-1-carbothioyl]amino]thiophene-2-carboxylate CAS Name: 4-methyl-3-[[[4-[2-oxo-2-(phenethylamino)ethyl]-1,4-diazepan-1-yl]-sulfanylidenemethyl]amino]-2-thiophenecarboxylic acid methyl ester IUPAC Name: methyl 4-methyl-3-[[4-[2-oxo-2-(phenethylamino)ethyl]-1,4-diazepane-1-carbothioyl]amino]thiophene-2-carboxylate Traditional Name: 3-[[4-[2-keto-2-(phenethylamino)ethyl]-1,4-diazepane-1-carbothioyl]amino]-4-methyl-thiophene-2-carboxylic acid methyl ester Formula: C23H30N4O3S2 MolecularWeight: 474.6393

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CSC(=C1NC(=S)N2CCCN(CC2)CC(=O)NCCC3=CC=CC=C3)C(=O)OC

Isomeric SMILES

CC1=CSC(=C1NC(=S)N2CCCN(CC2)CC(=O)NCCC3=CC=CC=C3)C(=O)OC

InChI

InChI=1S/C23H30N4O3S2/c1-17-16-32-21(22(29)30-2)20(17)25-23(31)27-12-6-11-26(13-14-27)15-19(28)24-10-9-18-7-4-3-5-8-18/h3-5,7-8,16H,6,9-15H2,1-2H3,(H,24,28)(H,25,31)