54765747 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 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 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 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 16 16 17 17 18 18 19 20 21 22 22 24 24 25 25 26 27 27 27 23 27 11 15 15 21 8 9 10 16 21 46 23 26 11 28 29 12 30 31 13 32 33 34 35 36 37 38 39 40 41 15 17 18 19 20 19 42 20 43 44 45 22 23 24 25 47 26 48 49 50 51 52 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 1 1 2 1 2 1 1 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 7.1962 3.732 5.4641 6.3301 2.866 4.5981 6.3301 2.866 2 3.732 3.732 2 3.732 4.5981 4.5981 4.5981 5.4641 3.732 5.4641 3.732 5.4641 5.4641 6.3301 4.5981 4.5981 5.4641 8.0622 2.654 2.2554 1.788 1.3894 4.3426 3.9441 3.9441 4.3426 1.38 2 2.62 3.112 3.732 4.352 6.001 3.1951 6.001 3.1951 4.0611 4.0611 4.0611 5.4641 8.3722 8.5991 7.7522 4 -2 -2 2.5 -4.5 2.5 5.5 -3.5 -5 -5 -3 -6 -6 -0.5 -1.5 1.5 -0 0 1 1 3 4 4.5 4.5 5.5 6 4.5 -2.9174 -3.6077 -4.4174 -5.1077 -5.1077 -4.4174 -3.5826 -2.8923 -6 -6.62 -6 -6 -6.62 -6 -0.31 -0.31 1.31 1.31 2.81 4.19 5.81 6.62 3.9631 4.81 5.0369 8 8 8 8 8 8 8 8 8 8 8 8 7 7 14 14 16 16 17 18 22 22 24 25 23 26 17 18 19 20 19 20 23 24 25 26 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 465 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 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 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B30004000000000000000000000000000000000003C400000000000000001C000001E04100000000C08E1DA06BEC993C81408A80235F75C0082D020750A3008D831386CD80A26FAE0F59987318864D401D8E9C798D9239E08000000000000001000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(diethylamino)ethyl 4-[(2-methylsulfanylpyridine-3-carbonyl)amino]benzoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[[[2-(methylthio)-3-pyridinyl]-oxomethyl]amino]benzoic acid 2-(diethylamino)ethyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(diethylamino)ethyl 4-[(2-methylsulfanylpyridine-3-carbonyl)amino]benzoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(diethylamino)ethyl 4-[(2-methylsulfanylpyridine-3-carbonyl)amino]benzoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(diethylamino)ethyl 4-[(2-methylsulfanylpyridin-3-yl)carbonylamino]benzoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[[2-(methylthio)nicotinoyl]amino]benzoic acid 2-(diethylamino)ethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H25N3O3S/c1-4-23(5-2)13-14-26-20(25)15-8-10-16(11-9-15)22-18(24)17-7-6-12-21-19(17)27-3/h6-12H,4-5,13-14H2,1-3H3,(H,22,24) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 PNEWRYDGBVLDPB-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 387.16166284 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H25N3O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 387.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN(CC)CCOC(=O)C1=CC=C(C=C1)NC(=O)C2=C(N=CC=C2)SC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN(CC)CCOC(=O)C1=CC=C(C=C1)NC(=O)C2=C(N=CC=C2)SC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 96.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 387.16166284 27 0 0 0 0 0 0 0 1 -1