4-[4-(1,3-benzodioxol-5-ylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]cyclohexane-1-carboxylic acid

Systemtic Name: 4-[4-(1,3-benzodioxol-5-ylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]cyclohexane-1-carboxylic acid Openeye Name: 4-[4-(1,3-benzodioxol-5-ylmethylamino)-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-2-yl]cyclohexanecarboxylic acid CAS Name: 4-[4-(1,3-benzodioxol-5-ylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]-1-cyclohexanecarboxylic acid IUPAC Name: 4-[4-(1,3-benzodioxol-5-ylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]cyclohexane-1-carboxylic acid Traditional Name: 4-[4-(piperonylamino)-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-2-yl]cyclohexanecarboxylic acid Formula: C25H27N3O4S MolecularWeight: 465.56458

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC2=C(C1)C3=C(N=C(N=C3S2)C4CCC(CC4)C(=O)O)NCC5=CC6=C(C=C5)OCO6

Isomeric SMILES

C1CCC2=C(C1)C3=C(N=C(N=C3S2)C4CCC(CC4)C(=O)O)NCC5=CC6=C(C=C5)OCO6

InChI

InChI=1S/C25H27N3O4S/c29-25(30)16-8-6-15(7-9-16)22-27-23(21-17-3-1-2-4-20(17)33-24(21)28-22)26-12-14-5-10-18-19(11-14)32-13-31-18/h5,10-11,15-16H,1-4,6-9,12-13H2,(H,29,30)(H,26,27,28)