3-[[4-chloranyl-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-ethoxy-benzamide

Systemtic Name: 3-[[4-chloranyl-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-ethoxy-benzamide Openeye Name: 3-[[4-chloro-6-[4-[(E)-cinnamyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-ethoxy-benzamide CAS Name: 3-[[[4-chloro-6-[4-[(E)-3-phenylprop-2-enyl]-1-piperazinyl]-2-pyrimidinyl]thio]methyl]-N-ethoxybenzamide IUPAC Name: 3-[[4-chloro-6-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-ethoxybenzamide Traditional Name: 3-[[[4-chloro-6-[4-[(E)-cinnamyl]piperazino]pyrimidin-2-yl]thio]methyl]-N-ethoxy-benzamide Formula: C27H30ClN5O2S MolecularWeight: 524.0774

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Descriptors Computed from Structure

Canonical SMILES:

CCONC(=O)C1=CC(=CC=C1)CSC2=NC(=CC(=N2)Cl)N3CCN(CC3)CC=CC4=CC=CC=C4

Isomeric SMILES

CCONC(=O)C1=CC(=CC=C1)CSC2=NC(=CC(=N2)Cl)N3CCN(CC3)C/C=C/C4=CC=CC=C4

InChI

InChI=1S/C27H30ClN5O2S/c1-2-35-31-26(34)23-12-6-10-22(18-23)20-36-27-29-24(28)19-25(30-27)33-16-14-32(15-17-33)13-7-11-21-8-4-3-5-9-21/h3-12,18-19H,2,13-17,20H2,1H3,(H,31,34)/b11-7+