24860975 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 16 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 4 4 5 6 6 7 7 8 8 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 21 21 22 22 23 24 24 24 25 26 26 26 23 26 4 10 27 5 10 5 6 7 8 12 9 13 9 14 15 11 16 21 17 28 19 29 18 30 20 31 22 24 18 32 33 20 34 35 23 36 25 37 25 38 39 40 41 42 43 44 1 1 1 1 1 1 2 2 1 1 1 2 1 2 1 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 4 4.9887 3.5949 5.1979 4.3319 6.064 4.3319 6.064 5.1979 4 3.5 6.9579 3.4219 6.9579 5.214 2.5 7.864 7.864 3.4139 4.316 4 2 3.5 2 2.5 3.5 5.4028 6.9507 2.8886 6.9507 5.7545 8.3997 8.3997 2.8757 4.3183 4.62 1.38 2.5369 1.69 1.4631 2.19 2.9631 3.19 4.0369 -3.6211 -0.0539 0.7508 0.9179 1.4179 1.4179 2.4179 2.4179 2.9179 -0.157 -1.023 0.8832 2.9247 2.9525 3.9594 -1.023 1.397 2.4387 3.9663 4.4871 -1.889 -1.889 -2.7551 -0.157 -2.7551 -4.4871 -0.5154 0.2632 2.6085 3.5725 4.2632 1.085 2.7508 4.2742 5.1071 -1.889 -1.889 0.153 0.3799 -0.467 -3.292 -4.1771 -5.0241 -4.7971 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 3 3 4 4 5 6 6 7 7 8 8 9 11 11 12 13 14 15 16 17 19 21 22 23 4 10 5 10 5 6 7 8 12 9 13 9 14 15 16 21 17 19 18 20 22 18 20 23 25 25 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 497 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B00004000000000000000000000000001600000003060C1800000000058C1F400001C04100000000C08815F00B3D1F6C99008A0032662640082802DA118B00999382054988868A2E09991942008688002C8C8271080C00ED80002C000120020B000058000240040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(2-methyl-5-methylsulfanyl-phenyl)-1H-phenanthro[9,10-d]imidazole IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-methyl-5-(methylthio)phenyl]-1H-phenanthro[9,10-d]imidazole IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(2-methyl-5-methylsulfanylphenyl)-1<I>H</I>-phenanthro[9,10-d]imidazole IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(2-methyl-5-methylsulfanylphenyl)-1H-phenanthro[9,10-d]imidazole IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(2-methyl-5-methylsulfanyl-phenyl)-1H-phenanthro[9,10-d]imidazole IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-methyl-5-(methylthio)phenyl]-1H-phenanthr[9,10-d]imidazole InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H18N2S/c1-14-11-12-15(26-2)13-20(14)23-24-21-18-9-5-3-7-16(18)17-8-4-6-10-19(17)22(21)25-23/h3-13H,1-2H3,(H,24,25) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 OIPMBNPZSXPJND-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 354.11906976 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H18N2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 354.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C=C(C=C1)SC)C2=NC3=C(N2)C4=CC=CC=C4C5=CC=CC=C53 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C=C(C=C1)SC)C2=NC3=C(N2)C4=CC=CC=C4C5=CC=CC=C53 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 54 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 354.11906976 26 0 0 0 0 0 0 0 1 -1