(phenylmethyl) 2-[7-(4-bromophenyl)-5-phenyl-pyrrolo[2,3-d]pyrimidin-4-yl]sulfanylethanoate

Systemtic Name: (phenylmethyl) 2-[7-(4-bromophenyl)-5-phenyl-pyrrolo[2,3-d]pyrimidin-4-yl]sulfanylethanoate Openeye Name: benzyl 2-[7-(4-bromophenyl)-5-phenyl-pyrrolo[2,3-d]pyrimidin-4-yl]sulfanylacetate CAS Name: 2-[[7-(4-bromophenyl)-5-phenyl-4-pyrrolo[2,3-d]pyrimidinyl]thio]acetic acid (phenylmethyl) ester IUPAC Name: benzyl 2-[7-(4-bromophenyl)-5-phenylpyrrolo[2,3-d]pyrimidin-4-yl]sulfanylacetate Traditional Name: 2-[[7-(4-bromophenyl)-5-phenyl-pyrrolo[2,3-d]pyrimidin-4-yl]thio]acetic acid benzyl ester Formula: C27H20BrN3O2S MolecularWeight: 530.4356

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)COC(=O)CSC2=NC=NC3=C2C(=CN3C4=CC=C(C=C4)Br)C5=CC=CC=C5

Isomeric SMILES

C1=CC=C(C=C1)COC(=O)CSC2=NC=NC3=C2C(=CN3C4=CC=C(C=C4)Br)C5=CC=CC=C5

InChI

InChI=1S/C27H20BrN3O2S/c28-21-11-13-22(14-12-21)31-15-23(20-9-5-2-6-10-20)25-26(31)29-18-30-27(25)34-17-24(32)33-16-19-7-3-1-4-8-19/h1-15,18H,16-17H2