[2-oxidanylidene-2-[2-(phenylmethylsulfanyl)ethylamino]ethyl] (3S)-6-chloranyl-3,4-dihydro-2H-chromene-3-carboxylate

Systemtic Name: [2-oxidanylidene-2-[2-(phenylmethylsulfanyl)ethylamino]ethyl] (3S)-6-chloranyl-3,4-dihydro-2H-chromene-3-carboxylate Openeye Name: [2-(2-benzylsulfanylethylamino)-2-oxo-ethyl] (3S)-6-chlorochromane-3-carboxylate CAS Name: (3S)-6-chloro-3,4-dihydro-2H-1-benzopyran-3-carboxylic acid [2-oxo-2-[2-(phenylmethylthio)ethylamino]ethyl] ester IUPAC Name: [2-(2-benzylsulfanylethylamino)-2-oxoethyl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate Traditional Name: (3S)-6-chlorochroman-3-carboxylic acid [2-[2-(benzylthio)ethylamino]-2-keto-ethyl] ester Formula: C21H22ClNO4S MolecularWeight: 419.92168

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Descriptors Computed from Structure

Canonical SMILES:

C1C(COC2=C1C=C(C=C2)Cl)C(=O)OCC(=O)NCCSCC3=CC=CC=C3

Isomeric SMILES

C1[C@@H](COC2=C1C=C(C=C2)Cl)C(=O)OCC(=O)NCCSCC3=CC=CC=C3

InChI

InChI=1S/C21H22ClNO4S/c22-18-6-7-19-16(11-18)10-17(12-26-19)21(25)27-13-20(24)23-8-9-28-14-15-4-2-1-3-5-15/h1-7,11,17H,8-10,12-14H2,(H,23,24)/t17-/m0/s1