42004769 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 45 46 47 16 8 8 8 7 7 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 1 1 2 2 3 3 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 14 14 14 16 16 17 17 18 18 19 20 22 22 23 23 23 24 24 25 26 26 26 27 27 27 21 27 8 11 16 23 15 7 15 32 21 25 9 10 12 13 12 28 13 29 17 18 30 31 15 21 22 19 20 19 33 20 34 35 36 24 37 26 38 39 25 40 41 42 43 44 45 46 47 1 1 1 1 1 1 2 1 1 1 1 2 2 1 2 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 1 1 1 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 45 46 47 8.9282 6.3301 2.866 8.0622 6.3301 8.0622 6.3301 6.3301 5.4641 7.1962 5.4641 5.4641 7.1962 7.1962 7.1962 3.732 4.5981 5.4641 3.732 4.5981 8.0622 6.3301 2.866 6.3301 7.1962 2 9.7942 4.9272 7.7331 4.9272 7.7331 5.7932 4.5981 6.001 3.1951 4.5981 5.7932 3.0781 3.4766 5.7932 7.1962 1.69 1.4631 2.31 10.1042 10.3312 9.4842 3.5 -2 -4 2 2 5 1 -1 0.5 0.5 -2.5 -0.5 -0.5 3.5 2.5 -3.5 -2 -3.5 -2.5 -4 4 4 -5 5 5.5 -5.5 4 0.81 0.81 -0.81 -0.81 2.31 -1.38 -3.81 -2.19 -4.62 3.69 -5.5826 -4.8923 5.31 6.12 -4.9631 -5.81 -6.0369 3.4631 4.31 4.5369 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 7 7 8 8 9 10 11 11 14 14 16 16 17 18 22 24 21 25 9 10 12 13 12 13 17 18 21 22 19 20 19 20 24 25 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 449 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B30004000000000000000000000000000000000003C608000000000000001D000001E04100000000C0CE1DA06BEC792C81408A8023577540082D820752A3008D8313E6CD80C26FAE4F59B8639A8E4D411C8E9C7F841000C01400000000000000280000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-(4-ethoxyphenoxy)phenyl]-2-methylsulfanyl-pyridine-3-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-(4-ethoxyphenoxy)phenyl]-2-(methylthio)-3-pyridinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[4-(4-ethoxyphenoxy)phenyl]-2-methylsulfanylpyridine-3-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-(4-ethoxyphenoxy)phenyl]-2-methylsulfanylpyridine-3-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-(4-ethoxyphenoxy)phenyl]-2-methylsulfanyl-pyridine-3-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-(4-ethoxyphenoxy)phenyl]-2-(methylthio)nicotinamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H20N2O3S/c1-3-25-16-10-12-18(13-11-16)26-17-8-6-15(7-9-17)23-20(24)19-5-4-14-22-21(19)27-2/h4-14H,3H2,1-2H3,(H,23,24) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 WSODULSNZZQXBH-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 380.11946368 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H20N2O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 380.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC1=CC=C(C=C1)OC2=CC=C(C=C2)NC(=O)C3=C(N=CC=C3)SC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC1=CC=C(C=C1)OC2=CC=C(C=C2)NC(=O)C3=C(N=CC=C3)SC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 85.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 380.11946368 27 0 0 0 0 0 0 0 1 -1