19187799 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 10 10 10 12 13 13 14 14 15 15 17 17 18 18 20 21 21 21 22 23 24 24 24 25 25 26 26 27 9 11 19 16 21 16 23 27 22 11 19 29 19 22 37 12 13 11 12 16 28 14 15 17 30 18 31 20 32 20 33 34 24 35 36 23 25 38 39 40 26 41 27 42 43 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 1 1 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 6.4736 8.1537 3.5823 4.9836 9.608 9.736 6.7524 8.3347 5.6646 5.1646 6.1646 4.8556 5.6646 6.5306 4.7986 4.5768 6.5306 4.7986 7.7469 5.6646 2.9945 9.3292 9.917 2 10.917 11.226 10.417 4.2659 6.5002 7.0676 4.2617 7.0676 4.2617 5.6646 3.5518 2.8236 8.0825 1.9352 1.3834 2.0648 11.2814 11.8157 10.417 -0.5601 0.1819 1.0955 2.1136 3.56 0.8864 1.2 1.9045 -1.1478 0.391 0.391 -0.5601 -2.1478 -2.6478 -2.6478 1.2 -3.6478 -3.6478 1.0955 -4.1478 1.9045 1.8 2.609 1.8 2.609 3.56 4.1478 -0.7516 1.7664 -2.3378 -2.3378 -3.9578 -3.9578 -4.7678 2.1763 2.5005 2.4709 2.4166 1.7352 1.1834 2.1074 3.7516 4.7678 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 5 5 9 10 10 13 13 14 15 17 18 23 25 26 9 11 23 27 12 11 12 14 15 17 18 20 20 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 00000371E07B380060000000000000000000000000012240000030000000000000000001F000001E04100000000C04A1D802338D82C004488C02A9D2D802830880652819488819C64CC88E263AE4B5BF8739A8EEC11378E9E798DFF28E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 2-(furan-2-carbonylcarbamothioylamino)-5-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]-5-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)-5-phenylthiophene-3-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 2-(furan-2-carbonylcarbamothioylamino)-5-phenylthiophene-3-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethyl 2-(furan-2-ylcarbonylcarbamothioylamino)-5-phenyl-thiophene-3-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(2-furoylthiocarbamoylamino)-5-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)13-11-15(12-7-4-3-5-8-12)27-17(13)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 LJKBWXDFGQAIHT-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(=C1)C2=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(=C1)C2=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