4-[4-[(3-chloranyl-4-ethoxy-phenyl)methylamino]-[1]benzothiolo[2,3-d]pyrimidin-2-yl]benzoic acid

Systemtic Name: 4-[4-[(3-chloranyl-4-ethoxy-phenyl)methylamino]-[1]benzothiolo[2,3-d]pyrimidin-2-yl]benzoic acid Openeye Name: 4-[4-[(3-chloro-4-ethoxy-phenyl)methylamino]benzothiopheno[2,3-d]pyrimidin-2-yl]benzoic acid CAS Name: 4-[4-[(3-chloro-4-ethoxyphenyl)methylamino]-[1]benzothiolo[2,3-d]pyrimidin-2-yl]benzoic acid IUPAC Name: 4-[4-[(3-chloro-4-ethoxyphenyl)methylamino]-[1]benzothiolo[2,3-d]pyrimidin-2-yl]benzoic acid Traditional Name: 4-[4-[(3-chloro-4-ethoxy-benzyl)amino]benzothiopheno[2,3-d]pyrimidin-2-yl]benzoic acid Formula: C26H20ClN3O3S MolecularWeight: 489.9733

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=C(C=C(C=C1)CNC2=C3C4=CC=CC=C4SC3=NC(=N2)C5=CC=C(C=C5)C(=O)O)Cl

Isomeric SMILES

CCOC1=C(C=C(C=C1)CNC2=C3C4=CC=CC=C4SC3=NC(=N2)C5=CC=C(C=C5)C(=O)O)Cl

InChI

InChI=1S/C26H20ClN3O3S/c1-2-33-20-12-7-15(13-19(20)27)14-28-24-22-18-5-3-4-6-21(18)34-25(22)30-23(29-24)16-8-10-17(11-9-16)26(31)32/h3-13H,2,14H2,1H3,(H,31,32)(H,28,29,30)