ethyl 2-[(3S)-4-oxidanylidene-3-(phenylmethoxycarbonylamino)-2,3-dihydro-1,5-benzothiazepin-5-yl]ethanoate

Systemtic Name: ethyl 2-[(3S)-4-oxidanylidene-3-(phenylmethoxycarbonylamino)-2,3-dihydro-1,5-benzothiazepin-5-yl]ethanoate Openeye Name: ethyl 2-[(3S)-3-(benzyloxycarbonylamino)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetate CAS Name: 2-[(3S)-4-oxo-3-(phenylmethoxycarbonylamino)-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid ethyl ester IUPAC Name: ethyl 2-[(3S)-4-oxo-3-(phenylmethoxycarbonylamino)-2,3-dihydro-1,5-benzothiazepin-5-yl]acetate Traditional Name: 2-[(3S)-3-(benzyloxycarbonylamino)-4-keto-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid ethyl ester Formula: C21H22N2O5S MolecularWeight: 414.47478

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)CN1C2=CC=CC=C2SCC(C1=O)NC(=O)OCC3=CC=CC=C3

Isomeric SMILES

CCOC(=O)CN1C2=CC=CC=C2SC[C@H](C1=O)NC(=O)OCC3=CC=CC=C3

InChI

InChI=1S/C21H22N2O5S/c1-2-27-19(24)12-23-17-10-6-7-11-18(17)29-14-16(20(23)25)22-21(26)28-13-15-8-4-3-5-9-15/h3-11,16H,2,12-14H2,1H3,(H,22,26)/t16-/m1/s1