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

Systemtic Name: 3-[[2-(2-azanylpyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]methyl]benzoic acid Openeye Name: 3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-benzothiophen-5-yl]methyl]benzoic acid CAS Name: 3-[[2-(2-amino-4-pyrimidinyl)-3-methyl-1-benzothiophen-5-yl]methyl]benzoic acid IUPAC Name: 3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]methyl]benzoic acid Traditional Name: 3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-benzothiophen-5-yl]methyl]benzoic acid Formula: C21H17N3O2S MolecularWeight: 375.44358

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=C(SC2=C1C=C(C=C2)CC3=CC=CC(=C3)C(=O)O)C4=NC(=NC=C4)N

Isomeric SMILES

CC1=C(SC2=C1C=C(C=C2)CC3=CC=CC(=C3)C(=O)O)C4=NC(=NC=C4)N

InChI

InChI=1S/C21H17N3O2S/c1-12-16-11-14(9-13-3-2-4-15(10-13)20(25)26)5-6-18(16)27-19(12)17-7-8-23-21(22)24-17/h2-8,10-11H,9H2,1H3,(H,25,26)(H2,22,23,24)