(phenylmethyl) 2-[4-[2-(thiophen-2-ylcarbonylamino)ethanoyl]-1,4-diazepan-1-yl]ethanoate

Systemtic Name: (phenylmethyl) 2-[4-[2-(thiophen-2-ylcarbonylamino)ethanoyl]-1,4-diazepan-1-yl]ethanoate Openeye Name: benzyl 2-[4-[2-(thiophene-2-carbonylamino)acetyl]-1,4-diazepan-1-yl]acetate CAS Name: 2-[4-[1-oxo-2-[[oxo(thiophen-2-yl)methyl]amino]ethyl]-1,4-diazepan-1-yl]acetic acid (phenylmethyl) ester IUPAC Name: benzyl 2-[4-[2-(thiophene-2-carbonylamino)acetyl]-1,4-diazepan-1-yl]acetate Traditional Name: 2-[4-[2-(2-thenoylamino)acetyl]-1,4-diazepan-1-yl]acetic acid benzyl ester Formula: C21H25N3O4S MolecularWeight: 415.5059

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN(C1)C(=O)CNC(=O)C2=CC=CS2)CC(=O)OCC3=CC=CC=C3

Isomeric SMILES

C1CN(CCN(C1)C(=O)CNC(=O)C2=CC=CS2)CC(=O)OCC3=CC=CC=C3

InChI

InChI=1S/C21H25N3O4S/c25-19(14-22-21(27)18-8-4-13-29-18)24-10-5-9-23(11-12-24)15-20(26)28-16-17-6-2-1-3-7-17/h1-4,6-8,13H,5,9-12,14-16H2,(H,22,27)