4-[8-(2-azanyl-4-oxidanylidene-3H-thieno[2,3-d]pyrimidin-6-yl)octyl]benzoic acid

Systemtic Name: 4-[8-(2-azanyl-4-oxidanylidene-3H-thieno[2,3-d]pyrimidin-6-yl)octyl]benzoic acid Openeye Name: 4-[8-(2-amino-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)octyl]benzoic acid CAS Name: 4-[8-(2-amino-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)octyl]benzoic acid IUPAC Name: 4-[8-(2-amino-4-oxo-3H-thieno[2,3-d]pyrimidin-6-yl)octyl]benzoic acid Traditional Name: 4-[8-(2-amino-4-keto-3H-thieno[2,3-d]pyrimidin-6-yl)octyl]benzoic acid Formula: C21H25N3O3S MolecularWeight: 399.5065

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1CCCCCCCCC2=CC3=C(S2)N=C(NC3=O)N)C(=O)O

Isomeric SMILES

C1=CC(=CC=C1CCCCCCCCC2=CC3=C(S2)N=C(NC3=O)N)C(=O)O

InChI

InChI=1S/C21H25N3O3S/c22-21-23-18(25)17-13-16(28-19(17)24-21)8-6-4-2-1-3-5-7-14-9-11-15(12-10-14)20(26)27/h9-13H,1-8H2,(H,26,27)(H3,22,23,24,25)