40088366 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 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 2 3 3 4 5 5 5 6 6 6 7 7 8 8 8 9 11 11 12 12 13 13 14 14 15 16 17 17 18 18 19 19 20 20 21 22 24 24 25 25 26 27 27 27 28 28 28 23 28 10 20 27 16 9 16 30 10 13 32 23 26 9 10 11 12 14 29 15 31 18 19 15 33 34 17 23 24 21 35 22 36 21 22 37 38 25 39 26 40 41 42 43 44 45 46 47 1 1 2 1 1 2 1 1 1 1 1 1 1 2 1 1 2 2 1 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 2 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 11.5263 7.1962 2.866 10.6603 8.9282 6.3301 10.6603 8.0622 8.9282 7.1962 8.0622 9.7942 5.4641 8.9282 9.7942 9.7942 9.7942 5.4641 4.5981 3.732 4.5981 3.732 10.6603 8.9282 8.9282 9.7942 2 12.3923 7.5252 8.3913 10.3312 6.3301 8.9282 10.3312 6.001 4.5981 4.5981 3.1951 8.3913 8.3913 9.7942 1.69 1.4631 2.31 12.7023 12.9292 12.0823 1.25 -0.25 0.25 -0.25 -0.25 -1.75 2.75 -1.75 -1.25 -1.25 -2.75 -1.75 -1.25 -3.25 -2.75 0.25 1.25 -0.25 -1.75 -0.25 0.25 -1.25 1.75 1.75 2.75 3.25 -0.25 1.75 -3.06 0.06 -1.44 -2.37 -3.87 -3.06 0.06 -2.37 0.87 -1.56 1.44 3.06 3.87 0.2869 -0.56 -0.7869 1.2131 2.06 2.2869 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 8 8 9 11 12 13 13 14 17 17 18 19 20 20 24 25 23 26 9 11 12 14 15 18 19 15 23 24 21 22 21 22 25 26 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 525 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 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 00000371E07B30004000000000000000000000000000000000003C608000000000000001D000001E04100000000C0CC1DA06BEC792C81408A8023577540082D820752A3008D8313E6CD80C26FAE4F59B8431A864D411C8E9C7B8C9008E00400000000200000080000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2-[(4-methoxyphenyl)carbamoyl]phenyl]-2-methylsulfanyl-pyridine-3-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2-[(4-methoxyanilino)-oxomethyl]phenyl]-2-(methylthio)-3-pyridinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-[2-[(4-methoxyphenyl)carbamoyl]phenyl]-2-methylsulfanylpyridine-3-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2-[(4-methoxyphenyl)carbamoyl]phenyl]-2-methylsulfanylpyridine-3-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2-[(4-methoxyphenyl)carbamoyl]phenyl]-2-methylsulfanyl-pyridine-3-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2-[(4-methoxyphenyl)carbamoyl]phenyl]-2-(methylthio)nicotinamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C21H19N3O3S/c1-27-15-11-9-14(10-12-15)23-19(25)16-6-3-4-8-18(16)24-20(26)17-7-5-13-22-21(17)28-2/h3-13H,1-2H3,(H,23,25)(H,24,26) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 LQZCEEINZOQJCE-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 393.11471265 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C21H19N3O3S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 393.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC=C(C=C1)NC(=O)C2=CC=CC=C2NC(=O)C3=C(N=CC=C3)SC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC=C(C=C1)NC(=O)C2=CC=CC=C2NC(=O)C3=C(N=CC=C3)SC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 106 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 393.11471265 28 0 0 0 0 0 0 0 1 -1