methyl 3-[2-[4-(phenylmethyl)-1,4-diazepan-1-yl]ethanoylamino]thiophene-2-carboxylate

Systemtic Name: methyl 3-[2-[4-(phenylmethyl)-1,4-diazepan-1-yl]ethanoylamino]thiophene-2-carboxylate Openeye Name: methyl 3-[[2-(4-benzyl-1,4-diazepan-1-yl)acetyl]amino]thiophene-2-carboxylate CAS Name: 3-[[1-oxo-2-[4-(phenylmethyl)-1,4-diazepan-1-yl]ethyl]amino]-2-thiophenecarboxylic acid methyl ester IUPAC Name: methyl 3-[[2-(4-benzyl-1,4-diazepan-1-yl)acetyl]amino]thiophene-2-carboxylate Traditional Name: 3-[[2-(4-benzyl-1,4-diazepan-1-yl)acetyl]amino]thiophene-2-carboxylic acid methyl ester Formula: C20H25N3O3S MolecularWeight: 387.4958

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=C(C=CS1)NC(=O)CN2CCCN(CC2)CC3=CC=CC=C3

Isomeric SMILES

COC(=O)C1=C(C=CS1)NC(=O)CN2CCCN(CC2)CC3=CC=CC=C3

InChI

InChI=1S/C20H25N3O3S/c1-26-20(25)19-17(8-13-27-19)21-18(24)15-23-10-5-9-22(11-12-23)14-16-6-3-2-4-7-16/h2-4,6-8,13H,5,9-12,14-15H2,1H3,(H,21,24)