18893764 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 16 8 8 8 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 6 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 4 4 5 5 6 7 7 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 16 16 16 17 18 18 19 19 21 21 22 23 23 24 25 25 25 26 26 28 28 29 30 31 31 31 32 32 32 12 17 14 15 20 25 24 31 20 29 32 27 14 15 16 17 22 23 27 44 13 14 33 15 34 35 36 37 38 18 19 20 21 39 22 40 41 24 26 28 27 42 43 30 45 29 46 30 47 48 49 50 51 52 53 1 1 2 2 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 12 1 13 14 33 3 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 6.3301 4.57 7.4179 6.3301 2.866 5.4641 4.5981 6.3301 5.8301 8.0622 4.5981 6.3301 7.1391 5.5211 6.8301 5.2423 7.1962 7.1962 8.0622 6.3301 8.9282 8.9282 4.5981 3.732 5.4641 5.4641 5.4641 3.732 4.5981 5.4641 2 5.4641 6.8826 7.4491 7.7055 5.7439 4.8779 4.7408 8.0622 9.4651 9.4651 5.252 4.8535 4.0611 6.001 3.1951 6.001 1.69 1.4631 2.31 5.1541 6.001 5.7741 3.0761 4.3548 6.4239 0.0761 -2.9239 1.5761 -5.9239 -1.9239 5.6149 3.0761 -1.9239 4.0761 4.6639 4.6639 5.6149 6.4239 2.5761 1.5761 1.0761 1.0761 1.5761 2.5761 -2.9239 -3.4239 -0.4239 -3.4239 -1.4239 -4.4239 -4.9239 -4.4239 -3.4239 -6.4239 3.7946 4.1269 4.916 6.7884 6.9255 6.0595 0.4561 1.2661 2.8861 0.1587 -0.5316 -1.6139 -3.1139 -4.7339 -4.7339 -2.887 -3.7339 -3.9609 -6.9609 -6.7339 -5.887 8 8 3 8 8 8 8 8 8 8 8 8 8 10 10 12 17 18 19 21 23 23 24 26 28 29 17 22 1 18 19 21 22 24 26 28 30 29 30 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 722 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 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 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B38004000000000000000000000000001600000003C400000000000000001C000001E04100000000C0CE5DA06BECF93C81408A80235F75C0282D820752A3008D8317F6CD80E27FAE4B59F8731A867D635F8E9C7BD710E0C00400008000010000080001000002000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-(2,4-dimethoxyanilino)-2-oxo-ethyl] 2-(1-methyl-2,5-dioxo-pyrrolidin-3-yl)sulfanylpyridine-3-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(1-methyl-2,5-dioxo-3-pyrrolidinyl)thio]-3-pyridinecarboxylic acid [2-(2,4-dimethoxyanilino)-2-oxoethyl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyridine-3-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-[(2,4-dimethoxyphenyl)amino]-2-oxidanylidene-ethyl] 2-[1-methyl-2,5-bis(oxidanylidene)pyrrolidin-3-yl]sulfanylpyridine-3-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(2,5-diketo-1-methyl-pyrrolidin-3-yl)thio]nicotinic acid [2-(2,4-dimethoxyanilino)-2-keto-ethyl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H21N3O7S/c1-24-18(26)10-16(20(24)27)32-19-13(5-4-8-22-19)21(28)31-11-17(25)23-14-7-6-12(29-2)9-15(14)30-3/h4-9,16H,10-11H2,1-3H3,(H,23,25) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 LFFTVVOAYADFGK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 459.11002119 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H21N3O7S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 459.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN1C(=O)CC(C1=O)SC2=C(C=CC=N2)C(=O)OCC(=O)NC3=C(C=C(C=C3)OC)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN1C(=O)CC(C1=O)SC2=C(C=CC=N2)C(=O)OCC(=O)NC3=C(C=C(C=C3)OC)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 149 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 459.11002119 32 1 0 1 0 0 0 0 1 -1