18278547 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 16 8 8 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 1 2 3 3 4 4 5 6 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 15 15 16 16 18 19 19 19 21 21 21 22 22 22 24 26 26 27 27 28 29 29 29 30 30 30 14 18 17 23 29 24 28 20 25 30 23 25 12 13 19 14 17 35 20 22 42 17 31 32 20 33 34 15 16 23 18 21 25 36 37 38 39 40 41 24 43 44 26 27 45 28 46 47 48 49 50 51 52 53 1 1 2 1 1 1 1 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 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 49 50 51 52 53 4.5823 6.3776 3.2163 12.9282 9.766 3.4013 4.9483 2 8.2797 5.8424 10.925 7.5366 9.2308 4.8913 4.0823 3.2733 6.5855 3.5823 8.0718 9.9739 2.3222 11.6681 4.0823 12.6192 2.9945 13.4282 14.2372 13.9282 3.2163 2.8135 8.0252 7.2455 9.7194 8.9397 5.9713 7.4654 7.9429 8.6783 2.5138 1.7326 2.1306 11.0539 11.1796 11.9592 13.4282 14.8269 14.2926 3.8363 3.2163 2.5963 2.3119 2.449 3.3151 -0.7536 -1.1408 2.2852 0.017 -1.8611 -2.4762 2.2852 -1.4581 -0.5228 0.5064 -0.5739 0.1463 -0.2138 0.1974 0.7852 0.1974 -0.1627 -0.7536 -1.501 -0.8829 0.5064 -1.243 1.7852 -0.934 -1.5627 -1.5218 -0.934 0.017 3.2852 -3.2852 0.528 0.6938 0.1679 0.3336 1.1129 -1.372 -2.1074 -1.6298 1.0961 0.698 -0.0832 0.0326 -1.6247 -1.7905 -2.1418 -1.1256 0.5186 3.2852 3.9052 3.2852 -2.9208 -3.7868 -3.6496 8 8 8 8 8 8 8 8 8 8 1 1 4 4 14 15 16 24 26 27 14 18 24 28 15 16 18 26 27 28 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 648 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 9 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 11 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B380040000000000000000000000000012240000000000000000000000001E000001E04100000000C04E1D806328D83C004488C02A9D2D8008308806528190888918E4CC80E663AE4B5BB9719A8E6D611F8E9C698370A0E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 dimethyl 5-[[2-[[2-(2-furylmethylamino)-2-oxo-ethyl]-methyl-amino]acetyl]amino]-3-methyl-thiophene-2,4-dicarboxylate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 5-[[2-[[2-(2-furanylmethylamino)-2-oxoethyl]-methylamino]-1-oxoethyl]amino]-3-methylthiophene-2,4-dicarboxylic acid dimethyl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 dimethyl 5-[[2-[[2-(furan-2-ylmethylamino)-2-oxoethyl]-methylamino]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 dimethyl 5-[[2-[[2-(furan-2-ylmethylamino)-2-oxoethyl]-methylamino]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 dimethyl 5-[2-[[2-(furan-2-ylmethylamino)-2-oxidanylidene-ethyl]-methyl-amino]ethanoylamino]-3-methyl-thiophene-2,4-dicarboxylate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 5-[[2-[[2-(2-furfurylamino)-2-keto-ethyl]-methyl-amino]acetyl]amino]-3-methyl-thiophene-2,4-dicarboxylic acid dimethyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C19H23N3O7S/c1-11-15(18(25)27-3)17(30-16(11)19(26)28-4)21-14(24)10-22(2)9-13(23)20-8-12-6-5-7-29-12/h5-7H,8-10H2,1-4H3,(H,20,23)(H,21,24) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 DTPUYPUSZSSQKB-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 437.12567125 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C19H23N3O7S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 437.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=C(SC(=C1C(=O)OC)NC(=O)CN(C)CC(=O)NCC2=CC=CO2)C(=O)OC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=C(SC(=C1C(=O)OC)NC(=O)CN(C)CC(=O)NCC2=CC=CO2)C(=O)OC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 155 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 437.12567125 30 0 0 0 0 0 0 0 1 -1