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

Systemtic Name: methyl 4-methyl-3-[[4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepan-1-yl]carbothioylamino]thiophene-2-carboxylate Openeye Name: methyl 4-methyl-3-[[4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepane-1-carbothioyl]amino]thiophene-2-carboxylate CAS Name: 4-methyl-3-[[[4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepan-1-yl]-sulfanylidenemethyl]amino]-2-thiophenecarboxylic acid methyl ester IUPAC Name: methyl 4-methyl-3-[[4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepane-1-carbothioyl]amino]thiophene-2-carboxylate Traditional Name: 3-[[4-(4-mesylbenzyl)-1,4-diazepane-1-carbothioyl]amino]-4-methyl-thiophene-2-carboxylic acid methyl ester Formula: C21H27N3O4S3 MolecularWeight: 481.65178

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H27N3O4S3/c1-15-14-30-19(20(25)28-2)18(15)22-21(29)24-10-4-9-23(11-12-24)13-16-5-7-17(8-6-16)31(3,26)27/h5-8,14H,4,9-13H2,1-3H3,(H,22,29)