26915676 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 16 8 8 7 7 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 3 4 4 4 5 5 6 6 7 7 7 8 8 10 10 11 11 13 14 15 15 16 16 17 17 17 18 18 19 20 20 21 21 22 22 22 23 23 24 24 25 12 16 8 17 9 6 9 26 12 19 10 11 9 12 15 13 14 13 27 14 28 29 30 18 31 20 21 22 32 33 19 34 35 23 36 24 37 38 39 40 25 41 25 42 43 1 1 1 1 2 1 1 1 1 2 2 1 1 2 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 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 5.4641 2.866 4.5981 2.866 4.5981 2.866 3.732 2.866 3.732 3.732 2 4.5981 3.732 2 2.866 6.3301 2 2.866 3.732 7.1962 6.3301 2 8.0622 7.1962 8.0622 2.3291 4.269 1.4631 4.269 1.4631 2.3291 1.3894 1.788 2.3291 3.732 7.1962 5.7932 2.62 2 1.38 8.5991 7.1962 8.5991 -2.5 3 -1 -1 -4 -0 -2.5 2 -1.5 0.5 0.5 -3 1.5 1.5 -3 -3 3.5 -4 -4.5 -2.5 -4 4.5 -3 -4.5 -4 -1.31 0.19 0.19 1.81 1.81 -2.69 3.6077 2.9174 -4.31 -5.12 -1.88 -4.31 4.5 5.12 4.5 -2.69 -5.12 -4.31 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 7 7 8 8 10 11 15 16 16 18 20 21 23 24 12 19 10 11 12 15 13 14 13 14 18 20 21 19 23 24 25 25 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 407 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B30004000000000000000000000000000000000003C608000000000000001D000001E04100000000C0CE1DA063EC792C81408A8023577540082D820752A3008D8393E6CD80C26FAE4F59B8639A8E4D411E8E9C7B841000C00400000000000000080000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(4-ethoxyphenyl)-2-phenylsulfanyl-pyridine-3-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(4-ethoxyphenyl)-2-(phenylthio)-3-pyridinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-(4-ethoxyphenyl)-2-phenylsulfanylpyridine-3-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(4-ethoxyphenyl)-2-phenylsulfanylpyridine-3-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(4-ethoxyphenyl)-2-phenylsulfanyl-pyridine-3-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(phenylthio)-N-p-phenetyl-nicotinamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C20H18N2O2S/c1-2-24-16-12-10-15(11-13-16)22-19(23)18-9-6-14-21-20(18)25-17-7-4-3-5-8-17/h3-14H,2H2,1H3,(H,22,23) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 SJIOGPKLWSQNGF-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 350.10889899 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C20H18N2O2S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 350.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC1=CC=C(C=C1)NC(=O)C2=C(N=CC=C2)SC3=CC=CC=C3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC1=CC=C(C=C1)NC(=O)C2=C(N=CC=C2)SC3=CC=CC=C3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 76.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 350.10889899 25 0 0 0 0 0 0 0 1 -1