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

Systemtic Name: methyl 3-[[2-(2-azanylpyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]methyl]benzoate Openeye Name: methyl 3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-benzothiophen-5-yl]methyl]benzoate CAS Name: 3-[[2-(2-amino-4-pyrimidinyl)-3-methyl-1-benzothiophen-5-yl]methyl]benzoic acid methyl ester IUPAC Name: methyl 3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]methyl]benzoate Traditional Name: 3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-benzothiophen-5-yl]methyl]benzoic acid methyl ester Formula: C22H19N3O2S MolecularWeight: 389.47016

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)OC)C4=NC(=NC=C4)N

Isomeric SMILES

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

InChI

InChI=1S/C22H19N3O2S/c1-13-17-12-15(10-14-4-3-5-16(11-14)21(26)27-2)6-7-19(17)28-20(13)18-8-9-24-22(23)25-18/h3-9,11-12H,10H2,1-2H3,(H2,23,24,25)