1-[4-[[4-[(3-chloranyl-4-methoxy-phenyl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]piperazin-1-yl]-2,2,2-tris(fluoranyl)ethanone

Systemtic Name: 1-[4-[[4-[(3-chloranyl-4-methoxy-phenyl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]piperazin-1-yl]-2,2,2-tris(fluoranyl)ethanone Openeye Name: 1-[4-[[4-[(3-chloro-4-methoxy-phenyl)methylamino]-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-2-yl]methyl]piperazin-1-yl]-2,2,2-trifluoro-ethanone CAS Name: 1-[4-[[4-[(3-chloro-4-methoxyphenyl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]-1-piperazinyl]-2,2,2-trifluoroethanone IUPAC Name: 1-[4-[[4-[(3-chloro-4-methoxyphenyl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methyl]piperazin-1-yl]-2,2,2-trifluoroethanone Traditional Name: 1-[4-[[4-[(3-chloro-4-methoxy-benzyl)amino]-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-2-yl]methyl]piperazino]-2,2,2-trifluoro-ethanone Formula: C25H27ClF3N5O2S MolecularWeight: 554.02739

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)CNC2=C3C4=C(CCCC4)SC3=NC(=N2)CN5CCN(CC5)C(=O)C(F)(F)F)Cl

Isomeric SMILES

COC1=C(C=C(C=C1)CNC2=C3C4=C(CCCC4)SC3=NC(=N2)CN5CCN(CC5)C(=O)C(F)(F)F)Cl

InChI

InChI=1S/C25H27ClF3N5O2S/c1-36-18-7-6-15(12-17(18)26)13-30-22-21-16-4-2-3-5-19(16)37-23(21)32-20(31-22)14-33-8-10-34(11-9-33)24(35)25(27,28)29/h6-7,12H,2-5,8-11,13-14H2,1H3,(H,30,31,32)