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

Systemtic Name: 2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxidanylidene-ethyl]sulfanyl-6-propyl-pyrimidin-4-olate Openeye Name: 2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxo-ethyl]sulfanyl-6-propyl-pyrimidin-4-olate CAS Name: 2-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl]thio]-6-propyl-4-pyrimidinolate IUPAC Name: 2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl]sulfanyl-6-propylpyrimidin-4-olate Traditional Name: 2-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-keto-ethyl]thio]-6-propyl-pyrimidin-4-olate Formula: C18H20N3O4S- MolecularWeight: 374.4341

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C18H21N3O4S/c1-2-4-12-10-16(22)21-18(20-12)26-11-17(23)19-13-5-6-14-15(9-13)25-8-3-7-24-14/h5-6,9-10H,2-4,7-8,11H2,1H3,(H,19,23)(H,20,21,22)/p-1