(6-chloranyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 3-acetamido-3-thiophen-2-yl-propanoate

Systemtic Name: (6-chloranyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 3-acetamido-3-thiophen-2-yl-propanoate Openeye Name: (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 3-acetamido-3-(2-thienyl)propanoate CAS Name: 3-acetamido-3-thiophen-2-ylpropanoic acid (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl ester IUPAC Name: (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 3-acetamido-3-thiophen-2-ylpropanoate Traditional Name: 3-acetamido-3-(2-thienyl)propionic acid (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl ester Formula: C19H20ClNO5S MolecularWeight: 409.8838

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)NC(CC(=O)OCC1=CC2=C(C(=C1)Cl)OCCCO2)C3=CC=CS3

Isomeric SMILES

CC(=O)NC(CC(=O)OCC1=CC2=C(C(=C1)Cl)OCCCO2)C3=CC=CS3

InChI

InChI=1S/C19H20ClNO5S/c1-12(22)21-15(17-4-2-7-27-17)10-18(23)26-11-13-8-14(20)19-16(9-13)24-5-3-6-25-19/h2,4,7-9,15H,3,5-6,10-11H2,1H3,(H,21,22)