4-[4-(1,3-benzodioxol-5-ylmethyl)-5-methyl-thieno[2,3-d]pyrimidin-2-yl]benzoic acid

Systemtic Name: 4-[4-(1,3-benzodioxol-5-ylmethyl)-5-methyl-thieno[2,3-d]pyrimidin-2-yl]benzoic acid Openeye Name: 4-[4-(1,3-benzodioxol-5-ylmethyl)-5-methyl-thieno[2,3-d]pyrimidin-2-yl]benzoic acid CAS Name: 4-[4-(1,3-benzodioxol-5-ylmethyl)-5-methyl-2-thieno[2,3-d]pyrimidinyl]benzoic acid IUPAC Name: 4-[4-(1,3-benzodioxol-5-ylmethyl)-5-methylthieno[2,3-d]pyrimidin-2-yl]benzoic acid Traditional Name: 4-(5-methyl-4-piperonyl-thieno[2,3-d]pyrimidin-2-yl)benzoic acid Formula: C22H16N2O4S MolecularWeight: 404.43844

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CSC2=NC(=NC(=C12)CC3=CC4=C(C=C3)OCO4)C5=CC=C(C=C5)C(=O)O

Isomeric SMILES

CC1=CSC2=NC(=NC(=C12)CC3=CC4=C(C=C3)OCO4)C5=CC=C(C=C5)C(=O)O

InChI

InChI=1S/C22H16N2O4S/c1-12-10-29-21-19(12)16(8-13-2-7-17-18(9-13)28-11-27-17)23-20(24-21)14-3-5-15(6-4-14)22(25)26/h2-7,9-10H,8,11H2,1H3,(H,25,26)