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

Systemtic Name: methyl 3-[3-[4-(azepan-1-ylsulfonyl)phenyl]propanoylamino]thiophene-2-carboxylate Openeye Name: methyl 3-[3-[4-(azepan-1-ylsulfonyl)phenyl]propanoylamino]thiophene-2-carboxylate CAS Name: 3-[[3-[4-(1-azepanylsulfonyl)phenyl]-1-oxopropyl]amino]-2-thiophenecarboxylic acid methyl ester IUPAC Name: methyl 3-[3-[4-(azepan-1-ylsulfonyl)phenyl]propanoylamino]thiophene-2-carboxylate Traditional Name: 3-[3-[4-(azepan-1-ylsulfonyl)phenyl]propanoylamino]thiophene-2-carboxylic acid methyl ester Formula: C21H26N2O5S2 MolecularWeight: 450.57154

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=C(C=CS1)NC(=O)CCC2=CC=C(C=C2)S(=O)(=O)N3CCCCCC3

Isomeric SMILES

COC(=O)C1=C(C=CS1)NC(=O)CCC2=CC=C(C=C2)S(=O)(=O)N3CCCCCC3

InChI

InChI=1S/C21H26N2O5S2/c1-28-21(25)20-18(12-15-29-20)22-19(24)11-8-16-6-9-17(10-7-16)30(26,27)23-13-4-2-3-5-14-23/h6-7,9-10,12,15H,2-5,8,11,13-14H2,1H3,(H,22,24)