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

Systemtic Name: 2-[[4-[(4-methylphenyl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methylsulfanyl]ethanoic acid Openeye Name: 2-[[4-(p-tolylmethylamino)-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-2-yl]methylsulfanyl]acetic acid CAS Name: 2-[[4-[(4-methylphenyl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methylthio]acetic acid IUPAC Name: 2-[[4-[(4-methylphenyl)methylamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methylsulfanyl]acetic acid Traditional Name: 2-[[4-[(4-methylbenzyl)amino]-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-2-yl]methylthio]acetic acid Formula: C21H23N3O2S2 MolecularWeight: 413.55622

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)CNC2=C3C4=C(CCCC4)SC3=NC(=N2)CSCC(=O)O

Isomeric SMILES

CC1=CC=C(C=C1)CNC2=C3C4=C(CCCC4)SC3=NC(=N2)CSCC(=O)O

InChI

InChI=1S/C21H23N3O2S2/c1-13-6-8-14(9-7-13)10-22-20-19-15-4-2-3-5-16(15)28-21(19)24-17(23-20)11-27-12-18(25)26/h6-9H,2-5,10-12H2,1H3,(H,25,26)(H,22,23,24)