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

Systemtic Name: 3-methyl-2-[[2-(phenylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]butanoic acid Openeye Name: 2-[(2-benzyl-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-4-yl)amino]-3-methyl-butanoic acid CAS Name: 3-methyl-2-[[2-(phenylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]butanoic acid IUPAC Name: 2-[(2-benzyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]-3-methylbutanoic acid Traditional Name: 2-[(2-benzyl-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-4-yl)amino]-3-methyl-butyric acid Formula: C22H25N3O2S MolecularWeight: 395.5178

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C(C(=O)O)NC1=C2C3=C(CCCC3)SC2=NC(=N1)CC4=CC=CC=C4

Isomeric SMILES

CC(C)C(C(=O)O)NC1=C2C3=C(CCCC3)SC2=NC(=N1)CC4=CC=CC=C4

InChI

InChI=1S/C22H25N3O2S/c1-13(2)19(22(26)27)25-20-18-15-10-6-7-11-16(15)28-21(18)24-17(23-20)12-14-8-4-3-5-9-14/h3-5,8-9,13,19H,6-7,10-12H2,1-2H3,(H,26,27)(H,23,24,25)