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

Systemtic Name: methyl 3-[[4-[(4-acetamidophenyl)methyl]-1,4-diazepan-1-yl]carbothioylamino]-4-methyl-thiophene-2-carboxylate Openeye Name: methyl 3-[[4-[(4-acetamidophenyl)methyl]-1,4-diazepane-1-carbothioyl]amino]-4-methyl-thiophene-2-carboxylate CAS Name: 3-[[[4-[(4-acetamidophenyl)methyl]-1,4-diazepan-1-yl]-sulfanylidenemethyl]amino]-4-methyl-2-thiophenecarboxylic acid methyl ester IUPAC Name: methyl 3-[[4-[(4-acetamidophenyl)methyl]-1,4-diazepane-1-carbothioyl]amino]-4-methylthiophene-2-carboxylate Traditional Name: 3-[[4-(4-acetamidobenzyl)-1,4-diazepane-1-carbothioyl]amino]-4-methyl-thiophene-2-carboxylic acid methyl ester Formula: C22H28N4O3S2 MolecularWeight: 460.61272

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CSC(=C1NC(=S)N2CCCN(CC2)CC3=CC=C(C=C3)NC(=O)C)C(=O)OC

Isomeric SMILES

CC1=CSC(=C1NC(=S)N2CCCN(CC2)CC3=CC=C(C=C3)NC(=O)C)C(=O)OC

InChI

InChI=1S/C22H28N4O3S2/c1-15-14-31-20(21(28)29-3)19(15)24-22(30)26-10-4-9-25(11-12-26)13-17-5-7-18(8-6-17)23-16(2)27/h5-8,14H,4,9-13H2,1-3H3,(H,23,27)(H,24,30)