20176407 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 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 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 16 18 24 17 23 26 28 27 29 26 27 11 12 15 13 14 16 16 18 40 13 30 31 14 32 33 34 35 36 37 17 38 39 19 20 22 41 21 26 24 25 23 42 43 27 44 45 46 47 48 49 50 51 52 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 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 7.1863 6.2633 7.2908 2.9511 7.5366 3.4863 6.1353 6.3203 6.3203 5.4543 7.1863 5.4543 7.1863 5.4543 6.3203 6.3203 7.1863 5.4543 8.0999 4.6453 4.9543 8.769 8.269 5.9543 4.3665 3.6942 6.5421 2 8.1244 7.7969 7.3984 5.2422 4.8437 7.3984 7.7969 4.8437 5.2422 6.1082 5.7097 4.9173 8.2288 9.3856 8.5212 3.8649 4.0021 4.8681 2.1916 1.4103 1.8084 7.6228 8.4888 8.626 -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 1.9218 2.6121 2.6121 1.9218 0.4469 1.1372 1.1372 0.4469 4.1121 3.4218 -0.6605 3.0163 4.3011 5.7983 -3.954 -4.82 -4.6828 -2.0197 -2.4178 -3.199 -5.3873 -5.5244 -4.6584 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 2021.10.14 615 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 7 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 dimethyl 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 dimethyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 dimethyl 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 dimethyl 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 dimethyl 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 dimethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C19H23N3O5S2/c1-12-14(17(23)25-2)16(29-15(12)18(24)26-3)20-19(28)22-8-6-21(7-9-22)11-13-5-4-10-27-13/h4-5,10H,6-9,11H2,1-3H3,(H,20,28) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 HWUADJWBNXMIOT-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 437.10791319 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C19H23N3O5S2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 437.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(SC(=C1C(=O)OC)NC(=S)N2CCN(CC2)CC3=CC=CO3)C(=O)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(SC(=C1C(=O)OC)NC(=S)N2CCN(CC2)CC3=CC=CO3)C(=O)OC 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 2021.10.14 437.10791319 29 0 0 0 0 0 0 0 1 -1