2-[[3-(2-methylphenyl)-4-oxidanylidene-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]butanoic acid

Systemtic Name: 2-[[3-(2-methylphenyl)-4-oxidanylidene-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]butanoic acid Openeye Name: 2-[[3-(o-tolyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]butanoic acid CAS Name: 2-[[3-(2-methylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]thio]butanoic acid IUPAC Name: 2-[[3-(2-methylphenyl)-4-oxo-5H-pyrimido[5,4-b]indol-2-yl]sulfanyl]butanoic acid Traditional Name: 2-[[4-keto-3-(o-tolyl)-5H-pyrimid[5,4-b]indol-2-yl]thio]butyric acid Formula: C21H19N3O3S MolecularWeight: 393.45886

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C(=O)O)SC1=NC2=C(C(=O)N1C3=CC=CC=C3C)NC4=CC=CC=C42

Isomeric SMILES

CCC(C(=O)O)SC1=NC2=C(C(=O)N1C3=CC=CC=C3C)NC4=CC=CC=C42

InChI

InChI=1S/C21H19N3O3S/c1-3-16(20(26)27)28-21-23-17-13-9-5-6-10-14(13)22-18(17)19(25)24(21)15-11-7-4-8-12(15)2/h4-11,16,22H,3H2,1-2H3,(H,26,27)