11837070 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 16 8 8 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 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 5 5 6 7 8 8 8 9 10 10 10 11 11 12 12 13 13 14 16 16 17 17 19 20 20 21 21 23 24 24 25 25 25 26 26 27 27 27 28 29 29 29 23 28 15 25 18 27 15 22 29 18 19 9 10 12 14 11 15 30 13 18 16 17 14 31 19 20 32 21 33 23 22 34 22 35 24 26 36 37 38 39 28 40 41 42 43 44 45 46 47 1 1 1 1 1 1 2 1 1 2 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 10 8 11 15 30 3 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 8.0052 2.866 3.732 3.732 5.4641 2.866 8.0622 5.4641 6.3301 4.5981 4.5981 5.4641 5.4641 6.3301 3.732 6.3301 4.5981 3.732 7.1962 6.3301 4.5981 5.4641 7.1962 6.3871 2 6.6962 2.866 7.6962 6.3301 4.5981 5.4641 6.8671 4.0611 6.8671 4.0611 5.7975 1.69 1.4631 2.31 6.3317 3.176 2.3291 2.556 8.0606 6.0201 6.8671 6.6401 3.5684 0.4806 2.9806 -1.0194 -4.0194 1.4806 1.4806 -0.0194 0.4806 0.4806 1.4806 -1.0194 1.9806 1.4806 -0.0194 -1.5194 -1.5194 1.9806 1.9806 -2.5194 -2.5194 -3.0194 2.9806 3.5684 -0.0194 4.5194 3.4806 4.5194 -4.5194 -0.3694 2.6006 -1.2094 -1.2094 -2.8294 -2.8294 3.3768 0.5175 -0.3294 -0.5564 5.021 4.0175 3.7906 2.9436 5.021 -5.0564 -4.8294 -3.9825 8 8 3 8 8 8 8 8 8 8 8 8 1 1 10 12 12 16 17 20 21 23 24 26 23 28 30 16 17 20 21 22 22 24 26 28 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 714 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B380040000000000000000000000000012000000030400000000000000001C000001E04080000000C2CC5D006B2CF82000408AC03A4F24800930C80252A10588819BE6CD80E263AE4B5BB85312866C811F8E987FBC0000000400000000000000080000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 dimethyl 2-(4-methoxyphenyl)-6-(thiophene-2-carbonyl)-3H-pyridazine-3,4-dicarboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-methoxyphenyl)-6-[oxo(thiophen-2-yl)methyl]-3H-pyridazine-3,4-dicarboxylic acid dimethyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 dimethyl 2-(4-methoxyphenyl)-6-(thiophene-2-carbonyl)-3<I>H</I>-pyridazine-3,4-dicarboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 dimethyl 2-(4-methoxyphenyl)-6-(thiophene-2-carbonyl)-3H-pyridazine-3,4-dicarboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 dimethyl 2-(4-methoxyphenyl)-6-thiophen-2-ylcarbonyl-3H-pyridazine-3,4-dicarboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-methoxyphenyl)-6-(2-thenoyl)-3H-pyridazine-3,4-dicarboxylic acid dimethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C20H18N2O6S/c1-26-13-8-6-12(7-9-13)22-17(20(25)28-3)14(19(24)27-2)11-15(21-22)18(23)16-5-4-10-29-16/h4-11,17H,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 KVOGTRZFSGZPDW-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 2021.10.14 414.08855747 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C20H18N2O6S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 414.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC=C(C=C1)N2C(C(=CC(=N2)C(=O)C3=CC=CS3)C(=O)OC)C(=O)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC=C(C=C1)N2C(C(=CC(=N2)C(=O)C3=CC=CS3)C(=O)OC)C(=O)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 123 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 414.08855747 29 1 0 1 0 0 0 0 1 1