19686834 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 16 16 8 8 8 8 7 7 7 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 1 2 3 4 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 15 16 17 18 18 19 19 20 21 21 22 22 22 23 23 25 26 26 26 27 27 27 17 19 14 15 16 25 24 27 24 10 11 14 12 13 15 14 17 36 12 28 29 13 30 31 32 33 34 35 16 21 18 20 24 20 22 37 23 38 26 39 40 25 41 42 43 44 45 46 47 48 1 1 2 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 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 47 48 6.2633 7.1863 5.4543 7.2908 2.9511 3.4863 6.3203 6.3203 5.4543 5.4543 7.1863 5.4543 7.1863 6.3203 6.3203 7.1863 5.4543 4.6453 5.9543 4.9543 8.0999 6.5421 8.769 3.6942 8.269 6.1353 2 4.8437 5.2422 7.3984 7.7969 5.2422 4.8437 7.7969 7.3984 4.9173 4.5898 8.2288 7.0561 6.9728 9.3856 8.5212 5.5689 5.8832 6.7017 2.1916 1.4103 1.8084 -2.5583 -0.9705 4.0295 5.024 -2.9184 -1.2711 0.5295 2.5295 -0.9705 1.0295 1.0295 2.0295 2.0295 -0.4705 3.5295 4.0295 -1.9705 -2.5583 -3.5094 -3.5094 3.6228 -4.3184 4.3659 -2.2493 5.2319 -5.2319 -2.6094 1.1372 0.4469 0.4469 1.1372 2.6121 1.9218 1.9218 2.6121 -0.6605 -4.011 3.0163 -4.6651 -3.8724 4.3011 5.7983 -4.9797 -5.7983 -5.4841 -2.0197 -2.4178 -3.199 8 8 8 8 8 8 8 8 8 8 1 1 4 4 16 17 18 19 21 23 17 19 16 25 21 18 20 20 23 25 0 Compound Canonicalized 5 2010.07.16 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 569 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B38006000000000000000000000000001224000002C000000000000000001E000001E04100000000C04E1D806338D83C004488C02A9D2D802830880652819488819CE4CC88E663AE4B5BF9719A8EEC613F8E9E7985F020C00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 5-ethyl-2-[[4-(furan-2-carbonyl)piperazine-1-carbothioyl]amino]thiophene-3-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-ethyl-2-[[[4-[2-furanyl(oxo)methyl]-1-piperazinyl]-sulfanylidenemethyl]amino]-3-thiophenecarboxylic acid methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 5-ethyl-2-[[4-(furan-2-carbonyl)piperazine-1-carbothioyl]amino]thiophene-3-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 5-ethyl-2-[[4-(furan-2-carbonyl)piperazine-1-carbothioyl]amino]thiophene-3-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 5-ethyl-2-[[4-(furan-2-ylcarbonyl)piperazin-1-yl]carbothioylamino]thiophene-3-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-ethyl-2-[[4-(2-furoyl)piperazine-1-carbothioyl]amino]thiophene-3-carboxylic acid methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H21N3O4S2/c1-3-12-11-13(17(23)24-2)15(27-12)19-18(26)21-8-6-20(7-9-21)16(22)14-5-4-10-25-14/h4-5,10-11H,3,6-9H2,1-2H3,(H,19,26) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 JHPJXYKAUDPVHW-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 407.09734851 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H21N3O4S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 407.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC1=CC(=C(S1)NC(=S)N2CCN(CC2)C(=O)C3=CC=CO3)C(=O)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC1=CC(=C(S1)NC(=S)N2CCN(CC2)C(=O)C3=CC=CO3)C(=O)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 135 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 407.09734851 27 0 0 0 0 0 0 0 1 -1