ethyl 4-azanyl-2-[2-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-oxidanylidene-ethyl]sulfanyl-pyrimidine-5-carboxylate

Systemtic Name: ethyl 4-azanyl-2-[2-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-oxidanylidene-ethyl]sulfanyl-pyrimidine-5-carboxylate Openeye Name: ethyl 4-amino-2-[2-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-oxo-ethyl]sulfanyl-pyrimidine-5-carboxylate CAS Name: 4-amino-2-[[2-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-oxoethyl]thio]-5-pyrimidinecarboxylic acid ethyl ester IUPAC Name: ethyl 4-amino-2-[2-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate Traditional Name: 4-amino-2-[[2-keto-2-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]ethyl]thio]pyrimidine-5-carboxylic acid ethyl ester Formula: C18H19N5O7S MolecularWeight: 449.43776

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CN=C(N=C1N)SCC(=O)NC2=CC3=C(C=C2[N+](=O)[O-])OCCCO3

Isomeric SMILES

CCOC(=O)C1=CN=C(N=C1N)SCC(=O)NC2=CC3=C(C=C2[N+](=O)[O-])OCCCO3

InChI

InChI=1S/C18H19N5O7S/c1-2-28-17(25)10-8-20-18(22-16(10)19)31-9-15(24)21-11-6-13-14(7-12(11)23(26)27)30-5-3-4-29-13/h6-8H,2-5,9H2,1H3,(H,21,24)(H2,19,20,22)