54765750 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 48 49 50 51 52 53 54 55 17 17 16 8 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 1 1 1 1 1 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 4 5 5 6 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 23 24 25 25 27 27 28 28 29 30 30 30 54 55 26 30 14 15 16 17 17 24 11 12 13 21 24 47 26 29 14 31 32 15 33 34 16 35 36 37 38 39 40 41 42 18 19 20 22 43 23 44 22 23 45 46 25 26 27 28 48 29 49 50 51 52 53 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 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 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 0 3 11.8067 7.4766 8.3426 10.0747 10.9407 7.4766 9.2087 10.9407 8.3426 6.6106 7.4766 8.3426 6.6106 8.3426 9.2087 9.2087 8.3426 10.0747 9.2087 8.3426 10.0747 10.0747 10.0747 10.9407 9.2087 9.2087 10.0747 12.6728 8.9532 8.5547 6.3985 6 7.2646 6.866 8.5547 8.9532 6 6.3985 8.5547 8.9532 7.8057 10.6116 7.8057 10.6116 8.6717 8.6717 8.6717 10.0747 12.9828 13.2097 12.3628 1 4 6.3513 6.3513 10.5826 0.0826 4.5826 4.5826 9.0826 2.0826 9.0826 12.0826 1.5826 1.5826 3.0826 0.5826 0.5826 3.5826 5.0826 6.0826 6.5826 6.5826 8.0826 7.5826 7.5826 9.5826 10.5826 11.0826 11.0826 12.0826 12.5826 11.0826 1.475 2.1652 2.1652 1.475 3.6652 2.975 0 0.6903 0.6903 0 3 3.6903 6.2726 6.2726 7.8926 7.8926 9.3926 10.7726 12.3926 13.2026 10.5457 11.3926 11.6195 6.3513 6.3513 8 8 8 8 8 8 8 8 8 8 8 8 10 10 18 18 19 20 21 21 25 25 27 28 26 29 19 20 22 23 22 23 26 27 28 29 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 508 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B38004600000000000000000000000000000000003C588000000000000001C000001E04100000000C08E1DA06BEC993C81408A80235F75C0082D020750A3008D831386CD80A26FAE0F59987318864D401D8E9C798D9239E08000000000000001000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-morpholinoethyl 4-[(2-methylsulfanylpyridine-3-carbonyl)amino]benzoate;dihydrochloride IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[[[2-(methylthio)-3-pyridinyl]-oxomethyl]amino]benzoic acid 2-(4-morpholinyl)ethyl ester;dihydrochloride IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-morpholin-4-ylethyl 4-[(2-methylsulfanylpyridine-3-carbonyl)amino]benzoate;dihydrochloride IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-morpholin-4-ylethyl 4-[(2-methylsulfanylpyridine-3-carbonyl)amino]benzoate;dihydrochloride IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-morpholin-4-ylethyl 4-[(2-methylsulfanylpyridin-3-yl)carbonylamino]benzoate;dihydrochloride IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 4-[[2-(methylthio)nicotinoyl]amino]benzoic acid 2-morpholinoethyl ester;dihydrochloride InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C20H23N3O4S.2ClH/c1-28-19-17(3-2-8-21-19)18(24)22-16-6-4-15(5-7-16)20(25)27-14-11-23-9-12-26-13-10-23;;/h2-8H,9-14H2,1H3,(H,22,24);2*1H InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 VIFJMNAUVVRUMR-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 473.0942828 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C20H25Cl2N3O4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 474.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CSC1=C(C=CC=N1)C(=O)NC2=CC=C(C=C2)C(=O)OCCN3CCOCC3.Cl.Cl SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CSC1=C(C=CC=N1)C(=O)NC2=CC=C(C=C2)C(=O)OCCN3CCOCC3.Cl.Cl Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 106 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 473.0942828 30 0 0 0 0 0 0 0 3 -1