19187808 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 16 16 8 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 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 6 7 7 7 8 8 8 9 9 9 10 10 11 11 13 14 14 15 15 16 16 16 17 18 20 20 20 22 22 22 23 23 23 24 25 26 26 27 27 28 12 13 21 19 22 19 25 28 24 12 21 34 21 24 40 10 11 13 12 19 14 15 29 17 30 18 31 17 18 20 32 33 35 36 37 23 38 39 41 42 43 25 26 27 44 28 45 46 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 2 2 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 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 2.366 2.5526 5.3692 4.834 4.0069 2.7336 3.9538 4.1349 2.866 3.675 2.866 3.366 2.057 2 3.732 2.866 2 3.732 4.6261 2.866 3.5471 6.3203 7.0634 3.7281 4.3159 5.3159 5.6249 4.8159 1.4674 1.4631 4.269 1.4631 4.269 4.5704 2.246 2.866 3.486 6.0292 6.8089 4.7515 7.4783 7.5242 6.6486 5.6803 6.2146 4.8159 -0.1271 1.7 -0.718 -2.3653 5.0781 3.4226 0.6819 2.4045 -1.6659 -1.0781 -2.6659 -0.1271 -1.0781 -3.1659 -3.1659 -4.6659 -4.1659 -4.1659 -1.3871 -5.6659 1.5955 -1.027 -0.3579 3.318 4.1271 4.1271 5.0781 5.6659 -1.2697 -2.8559 -2.8559 -4.4759 -4.4759 0.6171 -5.6659 -6.2859 -5.6659 -1.5745 -1.4087 2.3397 -0.8186 0.057 0.1028 3.6255 5.2697 6.2859 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 5 5 9 9 10 11 11 14 15 16 16 25 26 27 12 13 25 28 10 13 12 14 15 17 18 17 18 26 27 28 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 581 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 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 00000371E07B380060000000000000000000000000012240000030000000000000000001F000001E04100000000C04A5D802B38D82C004488C02A9D2D802830880652819088811C64CC88E263AE4B5BF8739A8EEC11378E9E798DFE28EC0000000000000008000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 2-(furan-2-carbonylcarbamothioylamino)-4-(p-tolyl)thiophene-3-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[[[[2-furanyl(oxo)methyl]amino]-sulfanylidenemethyl]amino]-4-(4-methylphenyl)-3-thiophenecarboxylic acid ethyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 2-(furan-2-carbonylcarbamothioylamino)-4-(4-methylphenyl)thiophene-3-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 2-(furan-2-carbonylcarbamothioylamino)-4-(4-methylphenyl)thiophene-3-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 2-(furan-2-ylcarbonylcarbamothioylamino)-4-(4-methylphenyl)thiophene-3-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(2-furoylthiocarbamoylamino)-4-(p-tolyl)thiophene-3-carboxylic acid ethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C20H18N2O4S2/c1-3-25-19(24)16-14(13-8-6-12(2)7-9-13)11-28-18(16)22-20(27)21-17(23)15-5-4-10-26-15/h4-11H,3H2,1-2H3,(H2,21,22,23,27) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 DFJPXULQQKJNCS-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 414.07079941 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C20H18N2O4S2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 414.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC(=O)C1=C(SC=C1C2=CC=C(C=C2)C)NC(=S)NC(=O)C3=CC=CO3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC(=O)C1=C(SC=C1C2=CC=C(C=C2)C)NC(=S)NC(=O)C3=CC=CO3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 141 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 414.07079941 28 0 0 0 0 0 0 0 1 -1