ethyl 5-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

Systemtic Name: ethyl 5-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate Openeye Name: ethyl 5-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate CAS Name: 5-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylthio)-1-oxopropyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid ethyl ester IUPAC Name: ethyl 5-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate Traditional Name: 5-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylthio)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid ethyl ester Formula: C21H25NO5S MolecularWeight: 403.4919

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C(NC(=C1C)C(=O)C(C)SC2=CC3=C(C=C2)OCCCO3)C

Isomeric SMILES

CCOC(=O)C1=C(NC(=C1C)C(=O)[C@H](C)SC2=CC3=C(C=C2)OCCCO3)C

InChI

InChI=1S/C21H25NO5S/c1-5-25-21(24)18-12(2)19(22-13(18)3)20(23)14(4)28-15-7-8-16-17(11-15)27-10-6-9-26-16/h7-8,11,14,22H,5-6,9-10H2,1-4H3/t14-/m0/s1