17099257 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 16 8 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 1 1 1 1 2 3 3 4 4 5 5 6 7 7 8 9 10 10 10 11 11 11 12 12 12 13 13 15 16 16 16 19 19 19 21 23 23 24 24 25 26 26 26 27 28 28 28 29 29 29 30 30 30 31 31 31 14 15 20 17 26 18 29 21 30 17 25 31 18 22 14 20 35 20 22 36 13 15 16 14 17 18 32 33 34 21 22 23 24 27 37 25 38 27 28 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 1 1 2 1 1 1 1 1 1 2 1 1 2 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 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 5.5211 4.5981 8.8334 4.2478 2.866 8.2981 4.5981 5.6491 3.732 6.3301 5.4641 6.8301 7.1391 6.3301 5.8301 7.4179 8.0902 5.2423 4.5981 5.4641 3.732 4.5981 5.4641 3.732 4.5981 9.7844 5.4641 10.5275 3.66 2 5.4641 7.9195 7.7823 6.9163 6.8671 6.001 6.001 3.1951 9.4933 10.273 6.001 10.9424 10.9883 10.1127 4.1616 3.2956 3.1584 1.69 1.4631 2.31 5.1541 6.001 5.7741 2.7071 1.1193 3.0672 4.3626 -1.8807 1.4199 -4.8807 5.3807 -0.3807 1.1193 -0.3807 3.6581 2.7071 2.1193 3.6581 4.4672 2.3981 4.4672 -1.8807 0.6193 -2.3807 -0.8807 -2.3807 -3.3807 -3.8807 2.7582 -3.3807 3.4273 5.1716 -2.3807 -5.3807 4.1027 4.9688 4.8316 0.8093 -0.6907 -2.0707 -3.6907 2.2108 2.3765 -3.6907 2.9666 3.8422 3.8881 5.5361 5.6732 4.8072 -1.8438 -2.6907 -2.9176 -5.9176 -5.6907 -4.8438 8 8 8 8 8 8 8 8 8 8 8 1 1 12 12 13 19 19 21 23 24 25 14 15 13 15 14 21 23 24 27 25 27 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 678 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B380060000000000000000000000000012000000030000000000000000001C000001E04100000000C04A1D802338F82C004088C0221D25800830880652819088811064CC88C273EE4B59B8631E86FE11768E9E798FF2ECEA0000008000800004000001000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 O4-ethyl O2-methyl 5-[(2,4-dimethoxybenzoyl)carbamothioylamino]-3-methyl-thiophene-2,4-dicarboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[[[[(2,4-dimethoxyphenyl)-oxomethyl]amino]-sulfanylidenemethyl]amino]-3-methylthiophene-2,4-dicarboxylic acid O4-ethyl ester O2-methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-<I>O</I>-ethyl 2-<I>O</I>-methyl 5-[(2,4-dimethoxybenzoyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-O-ethyl 2-O-methyl 5-[(2,4-dimethoxybenzoyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 O4-ethyl O2-methyl 5-[(2,4-dimethoxyphenyl)carbonylcarbamothioylamino]-3-methyl-thiophene-2,4-dicarboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[(2,4-dimethoxybenzoyl)thiocarbamoylamino]-3-methyl-thiophene-2,4-dicarboxylic acid O4-ethyl ester O2-methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H22N2O7S2/c1-6-29-18(24)14-10(2)15(19(25)28-5)31-17(14)22-20(30)21-16(23)12-8-7-11(26-3)9-13(12)27-4/h7-9H,6H2,1-5H3,(H2,21,22,23,30) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 HGXLTGSAQZYVMD-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 466.08684339 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H22N2O7S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 466.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC(=O)C1=C(SC(=C1C)C(=O)OC)NC(=S)NC(=O)C2=C(C=C(C=C2)OC)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC(=O)C1=C(SC(=C1C)C(=O)OC)NC(=S)NC(=O)C2=C(C=C(C=C2)OC)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 173 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 466.08684339 31 0 0 0 0 0 0 0 1 -1