2-[[4-[(3,4-dimethoxyphenyl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methylsulfanyl]ethanoic acid

Systemtic Name: 2-[[4-[(3,4-dimethoxyphenyl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methylsulfanyl]ethanoic acid Openeye Name: 2-[[4-[(3,4-dimethoxyphenyl)methylamino]-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-2-yl]methylsulfanyl]acetic acid CAS Name: 2-[[4-[(3,4-dimethoxyphenyl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methylthio]acetic acid IUPAC Name: 2-[[4-[(3,4-dimethoxyphenyl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methylsulfanyl]acetic acid Traditional Name: 2-[[4-(veratrylamino)-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-2-yl]methylthio]acetic acid Formula: C22H25N3O4S2 MolecularWeight: 459.5816

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)CNC2=C3C4=C(CCCC4)SC3=NC(=N2)CSCC(=O)O)OC

Isomeric SMILES

COC1=C(C=C(C=C1)CNC2=C3C4=C(CCCC4)SC3=NC(=N2)CSCC(=O)O)OC

InChI

InChI=1S/C22H25N3O4S2/c1-28-15-8-7-13(9-16(15)29-2)10-23-21-20-14-5-3-4-6-17(14)31-22(20)25-18(24-21)11-30-12-19(26)27/h7-9H,3-6,10-12H2,1-2H3,(H,26,27)(H,23,24,25)