[5-(2-dimethylaminoethyl)-2-(3-fluoranyl-4-methoxy-phenyl)-4-oxidanylidene-8-(phenylmethyl)-2,3-dihydro-1,5-benzothiazepin-3-yl] ethanoate

Systemtic Name: [5-(2-dimethylaminoethyl)-2-(3-fluoranyl-4-methoxy-phenyl)-4-oxidanylidene-8-(phenylmethyl)-2,3-dihydro-1,5-benzothiazepin-3-yl] ethanoate Openeye Name: [8-benzyl-5-(2-dimethylaminoethyl)-2-(3-fluoro-4-methoxy-phenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate CAS Name: acetic acid [5-(2-dimethylaminoethyl)-2-(3-fluoro-4-methoxyphenyl)-4-oxo-8-(phenylmethyl)-2,3-dihydro-1,5-benzothiazepin-3-yl] ester IUPAC Name: [8-benzyl-5-(2-dimethylaminoethyl)-2-(3-fluoro-4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate Traditional Name: acetic acid [8-benzyl-5-(2-dimethylaminoethyl)-2-(3-fluoro-4-methoxy-phenyl)-4-keto-2,3-dihydro-1,5-benzothiazepin-3-yl] ester Formula: C29H31FN2O4S MolecularWeight: 522.630843

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)OC1C(SC2=C(C=CC(=C2)CC3=CC=CC=C3)N(C1=O)CCN(C)C)C4=CC(=C(C=C4)OC)F

Isomeric SMILES

CC(=O)OC1C(SC2=C(C=CC(=C2)CC3=CC=CC=C3)N(C1=O)CCN(C)C)C4=CC(=C(C=C4)OC)F

InChI

InChI=1S/C29H31FN2O4S/c1-19(33)36-27-28(22-11-13-25(35-4)23(30)18-22)37-26-17-21(16-20-8-6-5-7-9-20)10-12-24(26)32(29(27)34)15-14-31(2)3/h5-13,17-18,27-28H,14-16H2,1-4H3