methyl 2-(3-methylsulfanyl-8-nitro-1,5-dihydro-2,4-benzodiazepin-2-yl)ethanoate

Systemtic Name: methyl 2-(3-methylsulfanyl-8-nitro-1,5-dihydro-2,4-benzodiazepin-2-yl)ethanoate Openeye Name: methyl 2-(3-methylsulfanyl-8-nitro-1,5-dihydro-2,4-benzodiazepin-2-yl)acetate CAS Name: 2-[3-(methylthio)-8-nitro-1,5-dihydro-2,4-benzodiazepin-2-yl]acetic acid methyl ester IUPAC Name: methyl 2-(3-methylsulfanyl-8-nitro-1,5-dihydro-2,4-benzodiazepin-2-yl)acetate Traditional Name: 2-[3-(methylthio)-8-nitro-1,5-dihydro-2,4-benzodiazepin-2-yl]acetic acid methyl ester Formula: C13H15N3O4S MolecularWeight: 309.3409

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)CN1CC2=C(CN=C1SC)C=CC(=C2)[N+](=O)[O-]

Isomeric SMILES

COC(=O)CN1CC2=C(CN=C1SC)C=CC(=C2)[N+](=O)[O-]

InChI

InChI=1S/C13H15N3O4S/c1-20-12(17)8-15-7-10-5-11(16(18)19)4-3-9(10)6-14-13(15)21-2/h3-5H,6-8H2,1-2H3