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

Systemtic Name: 2-[[4-[(2-methoxyphenyl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methylsulfanyl]ethanoic acid Openeye Name: 2-[[4-[(2-methoxyphenyl)methylamino]-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-2-yl]methylsulfanyl]acetic acid CAS Name: 2-[[4-[(2-methoxyphenyl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methylthio]acetic acid IUPAC Name: 2-[[4-[(2-methoxyphenyl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methylsulfanyl]acetic acid Traditional Name: 2-[[4-(o-anisylamino)-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-2-yl]methylthio]acetic acid Formula: C21H23N3O3S2 MolecularWeight: 429.55562

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=CC=C1CNC2=C3C4=C(CCCC4)SC3=NC(=N2)CSCC(=O)O

Isomeric SMILES

COC1=CC=CC=C1CNC2=C3C4=C(CCCC4)SC3=NC(=N2)CSCC(=O)O

InChI

InChI=1S/C21H23N3O3S2/c1-27-15-8-4-2-6-13(15)10-22-20-19-14-7-3-5-9-16(14)29-21(19)24-17(23-20)11-28-12-18(25)26/h2,4,6,8H,3,5,7,9-12H2,1H3,(H,25,26)(H,22,23,24)