3-[[2-(2-azanylpyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]sulfanyl]benzoic acid

Systemtic Name: 3-[[2-(2-azanylpyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]sulfanyl]benzoic acid Openeye Name: 3-[2-(2-aminopyrimidin-4-yl)-3-methyl-benzothiophen-5-yl]sulfanylbenzoic acid CAS Name: 3-[[2-(2-amino-4-pyrimidinyl)-3-methyl-1-benzothiophen-5-yl]thio]benzoic acid IUPAC Name: 3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]sulfanyl]benzoic acid Traditional Name: 3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-benzothiophen-5-yl]thio]benzoic acid Formula: C20H15N3O2S2 MolecularWeight: 393.482

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(SC2=C1C=C(C=C2)SC3=CC=CC(=C3)C(=O)O)C4=NC(=NC=C4)N

Isomeric SMILES

CC1=C(SC2=C1C=C(C=C2)SC3=CC=CC(=C3)C(=O)O)C4=NC(=NC=C4)N

InChI

InChI=1S/C20H15N3O2S2/c1-11-15-10-14(26-13-4-2-3-12(9-13)19(24)25)5-6-17(15)27-18(11)16-7-8-22-20(21)23-16/h2-10H,1H3,(H,24,25)(H2,21,22,23)