44775385 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 16 8 8 7 7 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 2 2 3 4 4 4 5 5 6 6 6 7 7 10 10 11 11 12 12 13 13 14 15 16 16 17 17 18 19 19 20 20 21 21 22 22 23 24 24 24 9 16 13 24 8 7 8 25 9 18 8 9 12 10 11 14 26 15 27 17 28 14 15 29 30 19 20 18 31 32 21 33 22 34 23 35 23 36 37 38 39 40 1 1 1 1 2 1 1 1 1 2 1 2 1 2 1 1 1 2 1 2 1 2 1 1 1 2 1 1 1 1 1 1 2 1 2 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 5.4641 2.866 4.5981 2.866 4.5981 3.732 2.866 3.732 4.5981 3.732 2 2.866 2.866 3.732 2 6.3301 2.866 3.732 6.3301 7.1962 7.1962 8.0622 8.0622 2 2.3291 4.269 1.4631 2.3291 4.269 1.4631 2.3291 3.732 5.7932 7.1962 7.1962 8.5991 8.5991 2.31 1.4631 1.69 -2 3.5 -0.5 -0.5 -3.5 -2 0.5 -1 -2.5 1 1 -2.5 2.5 2 2 -2.5 -3.5 -4 -3.5 -2 -4 -2.5 -3.5 4 -0.81 0.69 0.69 -2.19 2.31 2.31 -3.81 -4.62 -3.81 -1.38 -4.62 -2.19 -3.81 4.5369 4.31 3.4631 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 7 7 10 11 12 13 13 16 16 17 19 20 21 22 9 18 9 12 10 11 14 15 17 14 15 19 20 18 21 22 23 23 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 393 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B30004000000000000000000000000000000000003C608000000000000001D000001E04100000000C0CC1DA063EC792C81408A8023577540082D820752A3008D8393E6CD80C26FAE4F59B8431A864D411E8E9C7B841000C00400000000000000080000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(4-methoxyphenyl)-2-phenylsulfanyl-pyridine-3-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(4-methoxyphenyl)-2-(phenylthio)-3-pyridinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-(4-methoxyphenyl)-2-phenylsulfanylpyridine-3-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(4-methoxyphenyl)-2-phenylsulfanylpyridine-3-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(4-methoxyphenyl)-2-phenylsulfanyl-pyridine-3-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(4-methoxyphenyl)-2-(phenylthio)nicotinamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C19H16N2O2S/c1-23-15-11-9-14(10-12-15)21-18(22)17-8-5-13-20-19(17)24-16-6-3-2-4-7-16/h2-13H,1H3,(H,21,22) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 GIIAOCJPEQOYJX-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 336.09324893 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C19H16N2O2S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 336.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=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 COC1=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 2021.10.14 336.09324893 24 0 0 0 0 0 0 0 1 -1