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

Systemtic Name: ethyl 4-[4-(1,3-benzodioxol-5-ylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]benzoate Openeye Name: ethyl 4-[4-(1,3-benzodioxol-5-ylmethylamino)-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-2-yl]benzoate CAS Name: 4-[4-(1,3-benzodioxol-5-ylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]benzoic acid ethyl ester IUPAC Name: ethyl 4-[4-(1,3-benzodioxol-5-ylmethylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]benzoate Traditional Name: 4-[4-(piperonylamino)-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-2-yl]benzoic acid ethyl ester Formula: C27H25N3O4S MolecularWeight: 487.5701

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC=C(C=C1)C2=NC(=C3C4=C(CCCC4)SC3=N2)NCC5=CC6=C(C=C5)OCO6

Isomeric SMILES

CCOC(=O)C1=CC=C(C=C1)C2=NC(=C3C4=C(CCCC4)SC3=N2)NCC5=CC6=C(C=C5)OCO6

InChI

InChI=1S/C27H25N3O4S/c1-2-32-27(31)18-10-8-17(9-11-18)24-29-25(23-19-5-3-4-6-22(19)35-26(23)30-24)28-14-16-7-12-20-21(13-16)34-15-33-20/h7-13H,2-6,14-15H2,1H3,(H,28,29,30)