2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoylamino)-2-oxidanylidene-ethyl]sulfanyl-6-propyl-pyrimidin-4-olate

Systemtic Name: 2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoylamino)-2-oxidanylidene-ethyl]sulfanyl-6-propyl-pyrimidin-4-olate Openeye Name: 2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoylamino)-2-oxo-ethyl]sulfanyl-6-propyl-pyrimidin-4-olate CAS Name: 2-[[2-[[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-oxomethyl]amino]-2-oxoethyl]thio]-6-propyl-4-pyrimidinolate IUPAC Name: 2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoylamino)-2-oxoethyl]sulfanyl-6-propylpyrimidin-4-olate Traditional Name: 2-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoylamino)-2-keto-ethyl]thio]-6-propyl-pyrimidin-4-olate Formula: C19H21N4O5S- MolecularWeight: 417.45884

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Descriptors Computed from Structure

Canonical SMILES:

CCCC1=CC(=NC(=N1)SCC(=O)NC(=O)NC2=CC3=C(C=C2)OCCCO3)[O-]

Isomeric SMILES

CCCC1=CC(=NC(=N1)SCC(=O)NC(=O)NC2=CC3=C(C=C2)OCCCO3)[O-]

InChI

InChI=1S/C19H22N4O5S/c1-2-4-12-10-16(24)23-19(21-12)29-11-17(25)22-18(26)20-13-5-6-14-15(9-13)28-8-3-7-27-14/h5-6,9-10H,2-4,7-8,11H2,1H3,(H,21,23,24)(H2,20,22,25,26)/p-1