O-[[5-(2-dimethylaminoethyl)-2-(4-methoxyphenyl)-4-oxidanylidene-2,3-dihydro-1,5-benzothiazepin-3-yl]] N-tert-butylcarbamothioate

Systemtic Name: O-[[5-(2-dimethylaminoethyl)-2-(4-methoxyphenyl)-4-oxidanylidene-2,3-dihydro-1,5-benzothiazepin-3-yl]] N-tert-butylcarbamothioate Openeye Name: O-[[5-(2-dimethylaminoethyl)-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]] N-tert-butylcarbamothioate CAS Name: N-tert-butylcarbamothioic acid O-[[5-(2-dimethylaminoethyl)-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]] ester IUPAC Name: O-[[5-(2-dimethylaminoethyl)-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]] N-tert-butylcarbamothioate Traditional Name: N-tert-butylthiocarbamic acid O-[[5-(2-dimethylaminoethyl)-4-keto-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-3-yl]] ester Formula: C25H33N3O3S2 MolecularWeight: 487.67782

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)NC(=S)OC1C(SC2=CC=CC=C2N(C1=O)CCN(C)C)C3=CC=C(C=C3)OC

Isomeric SMILES

CC(C)(C)NC(=S)OC1C(SC2=CC=CC=C2N(C1=O)CCN(C)C)C3=CC=C(C=C3)OC

InChI

InChI=1S/C25H33N3O3S2/c1-25(2,3)26-24(32)31-21-22(17-11-13-18(30-6)14-12-17)33-20-10-8-7-9-19(20)28(23(21)29)16-15-27(4)5/h7-14,21-22H,15-16H2,1-6H3,(H,26,32)