1332849 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 16 16 8 8 8 8 7 7 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 13 13 13 14 14 14 17 17 17 18 19 19 19 20 21 21 22 22 23 11 12 16 15 17 15 20 23 18 12 16 30 16 18 33 10 11 13 12 15 14 24 25 26 27 28 29 19 31 32 20 34 35 36 21 22 37 23 38 39 1 1 2 1 1 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 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 4.2601 6.0554 2.894 4.6261 9.2176 7.7496 5.5202 7.2144 2.9511 3.7601 3.2601 4.5691 2 2.6723 3.7601 6.2633 2.894 7.9575 2.028 8.9086 9.7176 10.5266 10.2176 2.1916 1.4103 1.8084 2.1707 2.3079 3.1739 5.649 3.5046 3.1061 7.3432 2.338 1.4911 1.718 9.7176 11.1162 10.582 -1.8649 -2.2521 1.1739 1.1739 -0.374 -2.6122 -0.6048 -0.965 -0.9139 -0.3261 -1.8649 -0.9139 -0.6048 -2.6739 0.6739 -1.274 2.1739 -1.6341 2.6739 -1.3251 -1.9128 -1.3251 -0.374 -0.0152 -0.4132 -1.1945 -2.3095 -3.1755 -3.0384 0.0016 2.0663 2.7565 -0.3585 3.2109 2.9839 2.137 -2.5328 -1.5167 0.1276 8 8 8 8 8 8 8 8 8 8 1 1 5 5 9 9 10 20 21 22 11 12 20 23 10 11 12 21 22 23 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 474 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E073380060000000000000000000000000012240000000000000000000000001E000001E04100000000C04A1D802338D82C004488C02A9D2D802830880652819088811C64CC88E263AE4B5BF8719A8EEC11378E9E69817020E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl 2-(furan-2-carbonylcarbamothioylamino)-4,5-dimethyl-thiophene-3-carboxylate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[[[[2-furanyl(oxo)methyl]amino]-sulfanylidenemethyl]amino]-4,5-dimethyl-3-thiophenecarboxylic acid ethyl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl 2-(furan-2-carbonylcarbamothioylamino)-4,5-dimethylthiophene-3-carboxylate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl 2-(furan-2-carbonylcarbamothioylamino)-4,5-dimethylthiophene-3-carboxylate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 ethyl 2-(furan-2-ylcarbonylcarbamothioylamino)-4,5-dimethyl-thiophene-3-carboxylate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(2-furoylthiocarbamoylamino)-4,5-dimethyl-thiophene-3-carboxylic acid ethyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C15H16N2O4S2/c1-4-20-14(19)11-8(2)9(3)23-13(11)17-15(22)16-12(18)10-6-5-7-21-10/h5-7H,4H2,1-3H3,(H2,16,17,18,22) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 PESWOXVERZEPFB-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 352.05514934 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C15H16N2O4S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 352.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCOC(=O)C1=C(SC(=C1C)C)NC(=S)NC(=O)C2=CC=CO2 SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCOC(=O)C1=C(SC(=C1C)C)NC(=S)NC(=O)C2=CC=CO2 Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 141 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 352.05514934 23 0 0 0 0 0 0 0 1 -1