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

Systemtic Name: methyl 4-methyl-3-[[4-(2-oxidanylidene-2-phenylazanyl-ethyl)-1,4-diazepan-1-yl]carbothioylamino]thiophene-2-carboxylate Openeye Name: methyl 3-[[4-(2-anilino-2-oxo-ethyl)-1,4-diazepane-1-carbothioyl]amino]-4-methyl-thiophene-2-carboxylate CAS Name: 3-[[[4-(2-anilino-2-oxoethyl)-1,4-diazepan-1-yl]-sulfanylidenemethyl]amino]-4-methyl-2-thiophenecarboxylic acid methyl ester IUPAC Name: methyl 3-[[4-(2-anilino-2-oxoethyl)-1,4-diazepane-1-carbothioyl]amino]-4-methylthiophene-2-carboxylate Traditional Name: 3-[[4-(2-anilino-2-keto-ethyl)-1,4-diazepane-1-carbothioyl]amino]-4-methyl-thiophene-2-carboxylic acid methyl ester Formula: C21H26N4O3S2 MolecularWeight: 446.58614

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CSC(=C1NC(=S)N2CCCN(CC2)CC(=O)NC3=CC=CC=C3)C(=O)OC

Isomeric SMILES

CC1=CSC(=C1NC(=S)N2CCCN(CC2)CC(=O)NC3=CC=CC=C3)C(=O)OC

InChI

InChI=1S/C21H26N4O3S2/c1-15-14-30-19(20(27)28-2)18(15)23-21(29)25-10-6-9-24(11-12-25)13-17(26)22-16-7-4-3-5-8-16/h3-5,7-8,14H,6,9-13H2,1-2H3,(H,22,26)(H,23,29)