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

Systemtic Name: 2-[4-[4-[(3-chloranyl-4-ethoxy-phenyl)methylamino]-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl]ethanoic acid Openeye Name: 2-[4-[4-[(3-chloro-4-ethoxy-phenyl)methylamino]benzothiopheno[2,3-d]pyrimidin-2-yl]phenyl]acetic acid CAS Name: 2-[4-[4-[(3-chloro-4-ethoxyphenyl)methylamino]-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl]acetic acid IUPAC Name: 2-[4-[4-[(3-chloro-4-ethoxyphenyl)methylamino]-[1]benzothiolo[2,3-d]pyrimidin-2-yl]phenyl]acetic acid Traditional Name: 2-[4-[4-[(3-chloro-4-ethoxy-benzyl)amino]benzothiopheno[2,3-d]pyrimidin-2-yl]phenyl]acetic acid Formula: C27H22ClN3O3S MolecularWeight: 503.99988

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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)CC(=O)O)Cl

Isomeric SMILES

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

InChI

InChI=1S/C27H22ClN3O3S/c1-2-34-21-12-9-17(13-20(21)28)15-29-26-24-19-5-3-4-6-22(19)35-27(24)31-25(30-26)18-10-7-16(8-11-18)14-23(32)33/h3-13H,2,14-15H2,1H3,(H,32,33)(H,29,30,31)