2293452 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 16 16 8 8 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 1 1 1 1 2 3 3 4 4 5 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 14 15 15 15 19 19 19 20 20 20 21 21 21 22 22 22 23 24 24 25 25 26 27 27 28 28 29 13 14 18 16 19 17 20 16 17 25 29 23 13 18 33 18 23 38 12 14 15 13 16 17 30 31 32 21 34 35 22 36 37 39 40 41 42 43 44 24 26 45 26 27 46 28 47 29 48 49 1 1 2 1 1 1 1 2 2 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 24 23 45 26 46 25 2 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 4.5823 6.3776 3.2163 3.4013 4.9483 2 11.734 8.0718 5.8424 7.5366 3.2733 4.0823 4.8913 3.5823 2.3222 4.0823 2.9945 6.5855 3.2163 2.8135 2.3503 3.2202 8.2797 9.2308 10.925 9.9739 11.234 12.234 12.543 2.5138 1.7326 2.1306 5.9713 3.8269 3.4283 2.3828 2.2995 7.6655 2.6603 1.8133 2.0403 2.6538 3.4724 3.7866 9.3597 9.845 10.8696 12.5984 13.1327 -0.5469 -0.9341 2.492 -2.2694 2.492 -1.2514 -0.9549 -1.2942 0.7132 0.3531 0.4042 0.992 0.4042 -0.5469 0.7132 1.992 -1.3559 0.0441 3.492 -3.0784 3.992 -3.992 -0.316 -0.007 -0.3671 -0.6761 0.5839 0.5839 -0.3671 1.3029 0.9048 0.1236 1.3197 3.3843 4.0746 -2.6324 -3.4251 0.9596 4.5289 4.302 3.455 -4.2442 -4.5584 -3.7398 0.5994 -1.2826 1.0855 1.0855 -0.5587 8 8 8 8 8 8 8 8 8 8 1 1 7 7 11 11 12 25 27 28 13 14 25 29 12 14 13 27 28 29 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 657 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B380060000000000000000000000000012240000000000000000000000001E000001E04100000000C04A1D802338D82C004488C02A9D2D800830880652819088811064CC88C263AE4B59B8619A8EED11368E9E698370A0E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 diethyl 5-[[(E)-3-(2-furyl)prop-2-enoyl]carbamothioylamino]-3-methyl-thiophene-2,4-dicarboxylate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 5-[[[[(E)-3-(2-furanyl)-1-oxoprop-2-enyl]amino]-sulfanylidenemethyl]amino]-3-methylthiophene-2,4-dicarboxylic acid diethyl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 diethyl 5-[[(<I>E</I>)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 diethyl 5-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 diethyl 5-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]-3-methyl-thiophene-2,4-dicarboxylate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 5-[[(E)-3-(2-furyl)acryloyl]thiocarbamoylamino]-3-methyl-thiophene-2,4-dicarboxylic acid diethyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C19H20N2O6S2/c1-4-25-17(23)14-11(3)15(18(24)26-5-2)29-16(14)21-19(28)20-13(22)9-8-12-7-6-10-27-12/h6-10H,4-5H2,1-3H3,(H2,20,21,22,28)/b9-8+ InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 HPNQGABRPSHYQI-CMDGGOBGSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 436.07627871 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C19H20N2O6S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 436.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCOC(=O)C1=C(SC(=C1C)C(=O)OCC)NC(=S)NC(=O)C=CC2=CC=CO2 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCOC(=O)C1=C(SC(=C1C)C(=O)OCC)NC(=S)NC(=O)/C=C/C2=CC=CO2 Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 167 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 436.07627871 29 0 0 0 1 1 0 0 1 -1