2-[5-nitro-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]sulfanylethanoic acid

Systemtic Name: 2-[5-nitro-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]sulfanylethanoic acid Openeye Name: 2-[5-nitro-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]sulfanylacetic acid CAS Name: 2-[[5-nitro-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)-4-pyrimidinyl]thio]acetic acid IUPAC Name: 2-[5-nitro-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]sulfanylacetic acid Traditional Name: 2-[[5-nitro-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-4-yl]thio]acetic acid Formula: C16H16N4O4S MolecularWeight: 360.38764

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCC2=CC=CC=C21)C3=C(C(=NC=N3)SCC(=O)O)[N+](=O)[O-]

Isomeric SMILES

C1CN(CCC2=CC=CC=C21)C3=C(C(=NC=N3)SCC(=O)O)[N+](=O)[O-]

InChI

InChI=1S/C16H16N4O4S/c21-13(22)9-25-16-14(20(23)24)15(17-10-18-16)19-7-5-11-3-1-2-4-12(11)6-8-19/h1-4,10H,5-9H2,(H,21,22)