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

Systemtic Name: 2-[[4-[(phenylmethyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methylsulfanyl]ethanoic acid Openeye Name: 2-[[4-(benzylamino)-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-2-yl]methylsulfanyl]acetic acid CAS Name: 2-[[4-[(phenylmethyl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methylthio]acetic acid IUPAC Name: 2-[[4-(benzylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methylsulfanyl]acetic acid Traditional Name: 2-[[4-(benzylamino)-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-2-yl]methylthio]acetic acid Formula: C20H21N3O2S2 MolecularWeight: 399.52964

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC2=C(C1)C3=C(N=C(N=C3S2)CSCC(=O)O)NCC4=CC=CC=C4

Isomeric SMILES

C1CCC2=C(C1)C3=C(N=C(N=C3S2)CSCC(=O)O)NCC4=CC=CC=C4

InChI

InChI=1S/C20H21N3O2S2/c24-17(25)12-26-11-16-22-19(21-10-13-6-2-1-3-7-13)18-14-8-4-5-9-15(14)27-20(18)23-16/h1-3,6-7H,4-5,8-12H2,(H,24,25)(H,21,22,23)