[(2S,3S)-5-butanoyl-4-oxidanylidene-2-thiophen-3-yl-2,3-dihydro-1,5-benzothiazepin-3-yl] butanoate

Systemtic Name: [(2S,3S)-5-butanoyl-4-oxidanylidene-2-thiophen-3-yl-2,3-dihydro-1,5-benzothiazepin-3-yl] butanoate Openeye Name: [(2S,3S)-5-butanoyl-4-oxo-2-(3-thienyl)-2,3-dihydro-1,5-benzothiazepin-3-yl] butanoate CAS Name: butanoic acid [(2S,3S)-4-oxo-5-(1-oxobutyl)-2-(3-thiophenyl)-2,3-dihydro-1,5-benzothiazepin-3-yl] ester IUPAC Name: [(2S,3S)-5-butanoyl-4-oxo-2-thiophen-3-yl-2,3-dihydro-1,5-benzothiazepin-3-yl] butanoate Traditional Name: butyric acid [(2S,3S)-5-butyryl-4-keto-2-(3-thienyl)-2,3-dihydro-1,5-benzothiazepin-3-yl] ester Formula: C21H23NO4S2 MolecularWeight: 417.54162

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Descriptors Computed from Structure

Canonical SMILES:

CCCC(=O)N1C2=CC=CC=C2SC(C(C1=O)OC(=O)CCC)C3=CSC=C3

Isomeric SMILES

CCCC(=O)N1C2=CC=CC=C2S[C@H]([C@H](C1=O)OC(=O)CCC)C3=CSC=C3

InChI

InChI=1S/C21H23NO4S2/c1-3-7-17(23)22-15-9-5-6-10-16(15)28-20(14-11-12-27-13-14)19(21(22)25)26-18(24)8-4-2/h5-6,9-13,19-20H,3-4,7-8H2,1-2H3/t19-,20+/m1/s1