methyl 4-[2-(6-pyrrolidin-1-ylpyrimidin-4-yl)sulfanylethanoylamino]benzoate

Systemtic Name: methyl 4-[2-(6-pyrrolidin-1-ylpyrimidin-4-yl)sulfanylethanoylamino]benzoate Openeye Name: methyl 4-[[2-(6-pyrrolidin-1-ylpyrimidin-4-yl)sulfanylacetyl]amino]benzoate CAS Name: 4-[[1-oxo-2-[[6-(1-pyrrolidinyl)-4-pyrimidinyl]thio]ethyl]amino]benzoic acid methyl ester IUPAC Name: methyl 4-[[2-(6-pyrrolidin-1-ylpyrimidin-4-yl)sulfanylacetyl]amino]benzoate Traditional Name: 4-[[2-[(6-pyrrolidinopyrimidin-4-yl)thio]acetyl]amino]benzoic acid methyl ester Formula: C18H20N4O3S MolecularWeight: 372.4414

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=C(C=C1)NC(=O)CSC2=NC=NC(=C2)N3CCCC3

Isomeric SMILES

COC(=O)C1=CC=C(C=C1)NC(=O)CSC2=NC=NC(=C2)N3CCCC3

InChI

InChI=1S/C18H20N4O3S/c1-25-18(24)13-4-6-14(7-5-13)21-16(23)11-26-17-10-15(19-12-20-17)22-8-2-3-9-22/h4-7,10,12H,2-3,8-9,11H2,1H3,(H,21,23)