methyl 2-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioylamino]-5-methyl-thiophene-3-carboxylate

Systemtic Name: methyl 2-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioylamino]-5-methyl-thiophene-3-carboxylate Openeye Name: methyl 2-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioylamino]-5-methyl-thiophene-3-carboxylate CAS Name: 2-[[[4-(1-azepanylsulfonyl)anilino]-sulfanylidenemethyl]amino]-5-methyl-3-thiophenecarboxylic acid methyl ester IUPAC Name: methyl 2-[[4-(azepan-1-ylsulfonyl)phenyl]carbamothioylamino]-5-methylthiophene-3-carboxylate Traditional Name: 2-[[4-(azepan-1-ylsulfonyl)phenyl]thiocarbamoylamino]-5-methyl-thiophene-3-carboxylic acid methyl ester Formula: C20H25N3O4S3 MolecularWeight: 467.6252

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(S1)NC(=S)NC2=CC=C(C=C2)S(=O)(=O)N3CCCCCC3)C(=O)OC

Isomeric SMILES

CC1=CC(=C(S1)NC(=S)NC2=CC=C(C=C2)S(=O)(=O)N3CCCCCC3)C(=O)OC

InChI

InChI=1S/C20H25N3O4S3/c1-14-13-17(19(24)27-2)18(29-14)22-20(28)21-15-7-9-16(10-8-15)30(25,26)23-11-5-3-4-6-12-23/h7-10,13H,3-6,11-12H2,1-2H3,(H2,21,22,28)