methyl 3-[[(4S)-3,4-dihydro-2H-thiochromen-4-yl]carbamoyl]-5-nitro-benzoate

Systemtic Name: methyl 3-[[(4S)-3,4-dihydro-2H-thiochromen-4-yl]carbamoyl]-5-nitro-benzoate Openeye Name: methyl 3-nitro-5-[[(4S)-thiochroman-4-yl]carbamoyl]benzoate CAS Name: 3-[[[(4S)-3,4-dihydro-2H-1-benzothiopyran-4-yl]amino]-oxomethyl]-5-nitrobenzoic acid methyl ester IUPAC Name: methyl 3-[[(4S)-3,4-dihydro-2H-thiochromen-4-yl]carbamoyl]-5-nitrobenzoate Traditional Name: 3-nitro-5-[[(4S)-thiochroman-4-yl]carbamoyl]benzoic acid methyl ester Formula: C18H16N2O5S MolecularWeight: 372.39504

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC(=CC(=C1)C(=O)NC2CCSC3=CC=CC=C23)[N+](=O)[O-]

Isomeric SMILES

COC(=O)C1=CC(=CC(=C1)C(=O)N[C@H]2CCSC3=CC=CC=C23)[N+](=O)[O-]

InChI

InChI=1S/C18H16N2O5S/c1-25-18(22)12-8-11(9-13(10-12)20(23)24)17(21)19-15-6-7-26-16-5-3-2-4-14(15)16/h2-5,8-10,15H,6-7H2,1H3,(H,19,21)/t15-/m0/s1