20176408 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 50 51 52 53 54 55 56 57 58 16 16 8 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 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 1 1 1 1 1 2 2 3 3 4 4 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 17 18 19 19 20 20 21 21 22 22 23 24 25 25 25 28 28 28 29 29 29 30 30 30 31 31 31 16 18 24 17 23 26 28 27 29 26 27 11 12 15 13 14 16 16 18 42 13 32 33 14 34 35 36 37 38 39 17 40 41 19 20 22 43 21 26 24 25 23 44 45 27 46 47 48 30 49 50 31 51 52 53 54 55 56 57 58 2 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 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 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 50 51 52 53 54 55 56 57 58 7.9295 7.0064 8.034 3.6942 8.2797 4.2294 6.8785 7.0634 7.0634 6.1974 6.1974 7.9295 6.1974 7.9295 7.0634 7.0634 7.9295 6.1974 8.843 5.3884 5.6974 9.5122 9.0122 6.6974 5.1096 4.4374 7.2852 2.7431 8.8675 2 9.862 5.9854 5.5868 8.5401 8.1415 5.5868 5.9854 8.1415 8.5401 6.8514 6.4529 5.6605 8.9719 10.1288 9.2643 4.608 4.7452 5.6112 3.0342 2.2546 8.3103 9.0384 1.5851 1.5392 2.4149 9.9268 10.4786 9.7972 -0.9705 -2.5583 5.024 -2.9184 -4.2138 -1.2711 -5.2319 2.5295 0.5295 -0.9705 2.0295 2.0295 1.0295 1.0295 3.5295 -0.4705 4.0295 -1.9705 3.6228 -2.5583 -3.5094 4.3659 5.2319 -3.5094 -4.3184 -2.2493 -4.3184 -2.6094 -5.0229 -3.2785 -4.9183 2.6121 1.9218 1.9218 2.6121 1.1372 0.4469 0.4469 1.1372 4.1121 3.4218 -0.6605 3.0163 4.3011 5.7983 -3.954 -4.82 -4.6828 -2.062 -2.2277 -5.2946 -5.6188 -2.8178 -3.6934 -3.7393 -5.5349 -4.8535 -4.3017 8 8 8 8 8 8 8 8 8 8 2 2 3 3 17 18 19 20 21 22 18 24 17 23 19 20 22 21 24 23 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 645 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B38006000000000000000000000000001224000002C000000000000000001E000001E04100000000C04E1D806338D83C004488C02A8D2C8008308806528190888118E4CC88E663AE4B5BB9719A8EEC013F8E9E698370A0E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 diethyl 5-[[4-(2-furylmethyl)piperazine-1-carbothioyl]amino]-3-methyl-thiophene-2,4-dicarboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[[[4-(2-furanylmethyl)-1-piperazinyl]-sulfanylidenemethyl]amino]-3-methylthiophene-2,4-dicarboxylic acid diethyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 diethyl 5-[[4-(furan-2-ylmethyl)piperazine-1-carbothioyl]amino]-3-methylthiophene-2,4-dicarboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 diethyl 5-[[4-(furan-2-ylmethyl)piperazine-1-carbothioyl]amino]-3-methylthiophene-2,4-dicarboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 diethyl 5-[[4-(furan-2-ylmethyl)piperazin-1-yl]carbothioylamino]-3-methyl-thiophene-2,4-dicarboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[[4-(2-furfuryl)piperazine-1-carbothioyl]amino]-3-methyl-thiophene-2,4-dicarboxylic acid diethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C21H27N3O5S2/c1-4-27-19(25)16-14(3)17(20(26)28-5-2)31-18(16)22-21(30)24-10-8-23(9-11-24)13-15-7-6-12-29-15/h6-7,12H,4-5,8-11,13H2,1-3H3,(H,22,30) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 HGFAERSTKBMNNP-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 465.13921332 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C21H27N3O5S2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 465.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC(=O)C1=C(SC(=C1C)C(=O)OCC)NC(=S)N2CCN(CC2)CC3=CC=CO3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC(=O)C1=C(SC(=C1C)C(=O)OCC)NC(=S)N2CCN(CC2)CC3=CC=CO3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 145 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 465.13921332 31 0 0 0 0 0 0 0 1 -1