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

Systemtic Name: methyl 3-[[2-(2-azanylpyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]sulfanyl]benzoate Openeye Name: methyl 3-[2-(2-aminopyrimidin-4-yl)-3-methyl-benzothiophen-5-yl]sulfanylbenzoate CAS Name: 3-[[2-(2-amino-4-pyrimidinyl)-3-methyl-1-benzothiophen-5-yl]thio]benzoic acid methyl ester IUPAC Name: methyl 3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-1-benzothiophen-5-yl]sulfanyl]benzoate Traditional Name: 3-[[2-(2-aminopyrimidin-4-yl)-3-methyl-benzothiophen-5-yl]thio]benzoic acid methyl ester Formula: C21H17N3O2S2 MolecularWeight: 407.50858

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H17N3O2S2/c1-12-16-11-15(27-14-5-3-4-13(10-14)20(25)26-2)6-7-18(16)28-19(12)17-8-9-23-21(22)24-17/h3-11H,1-2H3,(H2,22,23,24)