2-[(2S)-1-(1-benzothiophen-5-ylmethylamino)-1-oxidanylidene-propan-2-yl]sulfanyl-6-methyl-pyrimidin-4-olate

Systemtic Name: 2-[(2S)-1-(1-benzothiophen-5-ylmethylamino)-1-oxidanylidene-propan-2-yl]sulfanyl-6-methyl-pyrimidin-4-olate Openeye Name: 2-[(1S)-2-(benzothiophen-5-ylmethylamino)-1-methyl-2-oxo-ethyl]sulfanyl-6-methyl-pyrimidin-4-olate CAS Name: 2-[[(2S)-1-(1-benzothiophen-5-ylmethylamino)-1-oxopropan-2-yl]thio]-6-methyl-4-pyrimidinolate IUPAC Name: 2-[(2S)-1-(1-benzothiophen-5-ylmethylamino)-1-oxopropan-2-yl]sulfanyl-6-methylpyrimidin-4-olate Traditional Name: 2-[[(1S)-2-(benzothiophen-5-ylmethylamino)-2-keto-1-methyl-ethyl]thio]-6-methyl-pyrimidin-4-olate Formula: C17H16N3O2S2- MolecularWeight: 358.45784

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=NC(=N1)SC(C)C(=O)NCC2=CC3=C(C=C2)SC=C3)[O-]

Isomeric SMILES

CC1=CC(=NC(=N1)S[C@@H](C)C(=O)NCC2=CC3=C(C=C2)SC=C3)[O-]

InChI

InChI=1S/C17H17N3O2S2/c1-10-7-15(21)20-17(19-10)24-11(2)16(22)18-9-12-3-4-14-13(8-12)5-6-23-14/h3-8,11H,9H2,1-2H3,(H,18,22)(H,19,20,21)/p-1/t11-/m0/s1