2329037 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 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 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 15 15 16 16 17 17 18 18 19 21 21 21 22 23 23 23 24 25 25 26 26 27 12 13 20 14 21 14 24 27 22 12 20 31 20 22 37 10 11 13 12 14 15 16 28 17 29 18 30 19 32 19 33 34 23 35 36 24 38 39 40 25 26 41 27 42 43 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 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 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 4.6261 2 3.732 2 3.732 2.866 3.5471 6.3203 3.7281 7.0634 4.3159 5.3159 5.6249 4.8159 1.4674 1.4631 4.269 4.5704 1.4631 4.269 2.866 6.0292 6.8089 4.7515 7.4783 7.5242 6.6486 5.6803 6.2146 4.8159 -0.6271 1.2 -1.218 -2.8653 4.5781 2.9226 0.1819 1.9045 -2.1659 -1.5781 -3.1659 -0.6271 -1.5781 -1.8871 -3.6659 -3.6659 -4.6659 -4.6659 -5.1659 1.0955 -1.527 2.818 -0.8579 3.6271 3.6271 4.5781 5.1659 -1.7697 -3.3559 -3.3559 0.1171 -4.9759 -4.9759 -5.7859 -2.0745 -1.9087 1.8397 -1.3187 -0.443 -0.3972 3.1255 4.7697 5.7859 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 15 16 17 18 24 25 26 12 13 24 27 10 13 12 15 16 17 18 19 19 25 26 27 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 554 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 00000371E07B380060000000000000000000000000012240000030000000000000000001F000001E04100000000C04A5D802B38D82C004488C02A9D2D802830880652819088811C64CC88E263AE4B5BF8739A8EEC11378E9E798DFE28E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 2-(furan-2-carbonylcarbamothioylamino)-4-phenyl-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-phenyl-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-phenylthiophene-3-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 2-(furan-2-carbonylcarbamothioylamino)-4-phenylthiophene-3-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 2-(furan-2-ylcarbonylcarbamothioylamino)-4-phenyl-thiophene-3-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(2-furoylthiocarbamoylamino)-4-phenyl-thiophene-3-carboxylic acid ethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C19H16N2O4S2/c1-2-24-18(23)15-13(12-7-4-3-5-8-12)11-27-17(15)21-19(26)20-16(22)14-9-6-10-25-14/h3-11H,2H2,1H3,(H2,20,21,22,26) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 DLTKPSFJFQDZIC-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 400.05514934 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C19H16N2O4S2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 400.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC(=O)C1=C(SC=C1C2=CC=CC=C2)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=CC=C2)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 2021.10.14 400.05514934 27 0 0 0 0 0 0 0 1 -1