46488876 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 16 8 8 7 7 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 4 4 4 5 5 6 6 6 7 7 7 9 9 9 10 10 10 11 11 13 13 14 14 15 15 16 16 17 18 19 19 20 21 21 21 22 22 22 6 8 16 21 12 11 12 30 8 20 9 10 23 8 12 13 24 25 26 27 28 29 14 15 19 31 17 32 18 33 17 18 34 35 20 36 37 22 38 39 40 41 42 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 2 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 5.4641 2.866 4.5981 2.866 4.5981 6.3301 3.732 4.5981 7.1962 6.3301 2.866 3.732 2.866 3.732 2 2.866 3.732 2 2.866 3.732 2 2 6.8671 7.5062 7.7331 6.8862 5.7101 6.3301 6.9501 2.3291 2.3291 4.269 1.4631 4.269 1.4631 2.3291 3.732 1.3894 1.788 2.62 2 1.38 -2.5 3 -1 -1 -4 -3 -2.5 -3 -2.5 -4 -0 -1.5 -3 0.5 0.5 2 1.5 1.5 -4 -4.5 3.5 4.5 -3.31 -3.0369 -2.19 -1.9631 -4 -4.62 -4 -1.31 -2.69 0.19 0.19 1.81 1.81 -4.31 -5.12 3.6077 2.9174 4.5 5.12 4.5 8 8 8 8 8 8 8 8 8 8 8 8 5 5 7 7 11 11 13 14 15 16 16 19 8 20 8 13 14 15 19 17 18 17 18 20 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 344 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B30004000000000000000000000000000000000003C400000000000000001C000001E04100000000C0CE5DA06BEC792C81408A8023577540082D820752A3008D8313E6CD80C26FAE4F59B8639A8E4D411E8E9C7B841000C00400000000000000080000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(4-ethoxyphenyl)-2-isopropylsulfanyl-pyridine-3-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(4-ethoxyphenyl)-2-(propan-2-ylthio)-3-pyridinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-(4-ethoxyphenyl)-2-propan-2-ylsulfanylpyridine-3-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(4-ethoxyphenyl)-2-propan-2-ylsulfanylpyridine-3-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(4-ethoxyphenyl)-2-propan-2-ylsulfanyl-pyridine-3-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(isopropylthio)-N-p-phenetyl-nicotinamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C17H20N2O2S/c1-4-21-14-9-7-13(8-10-14)19-16(20)15-6-5-11-18-17(15)22-12(2)3/h5-12H,4H2,1-3H3,(H,19,20) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 CFASKVMWXHFDIC-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 316.12454906 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C17H20N2O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 316.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC1=CC=C(C=C1)NC(=O)C2=C(N=CC=C2)SC(C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC1=CC=C(C=C1)NC(=O)C2=C(N=CC=C2)SC(C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 76.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 316.12454906 22 0 0 0 0 0 0 0 1 -1