26253203 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 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 2 2 3 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 13 14 16 16 18 18 19 19 20 21 21 22 22 23 23 23 24 24 25 25 26 27 27 27 15 18 17 23 12 17 7 12 28 15 20 10 11 12 15 16 13 14 17 13 29 14 30 31 32 19 33 21 22 20 34 35 24 36 25 37 27 38 39 26 40 26 41 42 43 44 45 1 1 1 1 2 2 1 1 1 1 2 2 1 1 2 1 2 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 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 41 42 43 44 45 6.3301 2.866 5.4641 4.5981 3.732 5.4641 3.732 4.5981 3.732 2.866 4.5981 4.5981 2.866 4.5981 5.4641 3.732 3.732 7.1962 3.732 4.5981 8.0622 7.1962 2.866 8.9282 8.0622 8.9282 2 3.1951 2.3291 5.135 2.3291 5.135 3.1951 3.1951 4.5981 8.0622 6.6592 3.0781 3.4766 9.4651 8.0622 9.4651 1.69 1.4631 2.31 2.75 -3.25 1.25 -3.25 1.25 4.25 0.25 2.75 -1.75 -0.25 -0.25 1.75 -1.25 -1.25 3.25 3.25 -2.75 3.25 4.25 4.75 2.75 4.25 -4.25 3.25 4.75 4.25 -4.75 1.56 0.06 0.06 -1.56 -1.56 2.94 4.56 5.37 2.13 4.56 -4.8326 -4.1423 2.94 5.37 4.56 -4.2131 -5.06 -5.2869 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 9 10 11 16 18 18 19 21 22 24 25 15 20 10 11 15 16 13 14 13 14 19 21 22 20 24 25 26 26 0 Compound Canonicalized 5 2010.07.16 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 488 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B30004000000000000000000000000000000000003C608000000000000001D000001E04100000000C08E1DA063EC992C81408A80235F75C0082D020750A3008D839386CD80826FAE0F59986318864D401E8E9C798D9239E08000000000000001000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl 4-[(2-phenylsulfanylpyridine-3-carbonyl)amino]benzoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[[oxo-[2-(phenylthio)-3-pyridinyl]methyl]amino]benzoic acid ethyl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl 4-[(2-phenylsulfanylpyridine-3-carbonyl)amino]benzoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl 4-[(2-phenylsulfanylpyridine-3-carbonyl)amino]benzoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl 4-[(2-phenylsulfanylpyridin-3-yl)carbonylamino]benzoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[[2-(phenylthio)nicotinoyl]amino]benzoic acid ethyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C21H18N2O3S/c1-2-26-21(25)15-10-12-16(13-11-15)23-19(24)18-9-6-14-22-20(18)27-17-7-4-3-5-8-17/h3-14H,2H2,1H3,(H,23,24) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 PLRKRKYJMGXGAS-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 378.10381361 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C21H18N2O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 378.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCOC(=O)C1=CC=C(C=C1)NC(=O)C2=C(N=CC=C2)SC3=CC=CC=C3 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCOC(=O)C1=CC=C(C=C1)NC(=O)C2=C(N=CC=C2)SC3=CC=CC=C3 Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 93.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 378.10381361 27 0 0 0 0 0 0 0 1 -1