45035207 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 16 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 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 4 4 5 6 6 6 7 7 7 8 8 8 9 10 10 11 11 13 13 15 15 16 16 17 17 17 18 18 18 19 19 20 20 21 22 23 23 23 24 25 25 26 26 26 27 27 28 9 12 14 23 14 24 28 21 10 17 18 12 21 33 9 11 13 10 29 30 12 14 15 16 19 31 20 32 34 35 36 37 38 39 22 40 22 41 24 42 26 43 44 25 27 45 46 47 48 28 49 50 1 1 1 1 2 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 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 40 41 42 43 44 45 46 47 48 49 50 6.6974 3.6942 4.2294 5.2376 6.5109 8.7006 5.1096 6.1974 7.0064 7.9575 5.3884 5.6974 6.1974 4.4374 5.3314 7.0634 9.6517 8.4927 5.3314 7.0634 5.5164 6.1974 2.7431 4.9286 3.9286 2 3.6196 4.4286 7.6664 8.4461 4.7945 7.6004 4.493 9.4601 10.2413 9.8433 9.0992 8.3638 7.8863 4.7945 7.6004 6.1974 2.2546 3.0342 3.5642 2.4149 1.5392 1.5851 3.0299 4.4286 0.2342 -0.3567 -2.004 3.7168 2.0613 -0.3567 1.0432 -1.3046 -0.7168 -1.0259 -0.7168 0.2342 -2.3046 -1.0259 -2.8046 -2.8046 -0.6657 0.6214 -3.8046 -3.8046 1.9568 -4.3046 -0.6657 2.7658 2.7658 0.0034 3.7168 4.3046 -1.5733 -1.4076 -2.4946 -2.4946 0.9784 -1.2554 -0.8573 -0.0761 0.7503 1.2279 0.4925 -4.1146 -4.1146 -4.9246 -1.0475 -1.2132 2.2642 0.4641 0.4182 -0.4574 3.9084 4.9246 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 4 4 8 8 11 13 13 15 16 19 20 24 25 27 9 12 24 28 9 11 12 15 16 19 20 22 22 25 27 28 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 539 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B380040000000000000000000000000012240000030000000000000000001F000001E04100000000C04E1D806328D83C004488C02A9D2D802830880652819088811CE4CC80E263AE4B5BF8739A8E6C411F8E9C798DFE28E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 5-[(dimethylamino)methyl]-2-(furan-2-carbonylamino)-4-phenyl-thiophene-3-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[(dimethylamino)methyl]-2-[[2-furanyl(oxo)methyl]amino]-4-phenyl-3-thiophenecarboxylic acid ethyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 5-[(dimethylamino)methyl]-2-(furan-2-carbonylamino)-4-phenylthiophene-3-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 5-[(dimethylamino)methyl]-2-(furan-2-carbonylamino)-4-phenylthiophene-3-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 5-[(dimethylamino)methyl]-2-(furan-2-ylcarbonylamino)-4-phenyl-thiophene-3-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[(dimethylamino)methyl]-2-(2-furoylamino)-4-phenyl-thiophene-3-carboxylic acid ethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H22N2O4S/c1-4-26-21(25)18-17(14-9-6-5-7-10-14)16(13-23(2)3)28-20(18)22-19(24)15-11-8-12-27-15/h5-12H,4,13H2,1-3H3,(H,22,24) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 QUCGDXKCQKXMJJ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 398.13002836 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H22N2O4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 398.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC(=O)C1=C(SC(=C1C2=CC=CC=C2)CN(C)C)NC(=O)C3=CC=CO3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC(=O)C1=C(SC(=C1C2=CC=CC=C2)CN(C)C)NC(=O)C3=CC=CO3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 100 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 398.13002836 28 0 0 0 0 0 0 0 1 -1