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

Systemtic Name: 4-[4-[(3-chloranyl-4-methoxy-phenyl)methylamino]-[1]benzothiolo[2,3-d]pyrimidin-2-yl]butanoic acid Openeye Name: 4-[4-[(3-chloro-4-methoxy-phenyl)methylamino]benzothiopheno[2,3-d]pyrimidin-2-yl]butanoic acid CAS Name: 4-[4-[(3-chloro-4-methoxyphenyl)methylamino]-[1]benzothiolo[2,3-d]pyrimidin-2-yl]butanoic acid IUPAC Name: 4-[4-[(3-chloro-4-methoxyphenyl)methylamino]-[1]benzothiolo[2,3-d]pyrimidin-2-yl]butanoic acid Traditional Name: 4-[4-[(3-chloro-4-methoxy-benzyl)amino]benzothiopheno[2,3-d]pyrimidin-2-yl]butyric acid Formula: C22H20ClN3O3S MolecularWeight: 441.9305

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)CNC2=C3C4=CC=CC=C4SC3=NC(=N2)CCCC(=O)O)Cl

Isomeric SMILES

COC1=C(C=C(C=C1)CNC2=C3C4=CC=CC=C4SC3=NC(=N2)CCCC(=O)O)Cl

InChI

InChI=1S/C22H20ClN3O3S/c1-29-16-10-9-13(11-15(16)23)12-24-21-20-14-5-2-3-6-17(14)30-22(20)26-18(25-21)7-4-8-19(27)28/h2-3,5-6,9-11H,4,7-8,12H2,1H3,(H,27,28)(H,24,25,26)