23096168 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 6 7 8 9 10 10 10 11 11 11 12 12 12 13 13 15 16 16 16 18 18 18 21 22 24 24 25 25 26 26 26 27 28 28 28 29 29 29 30 30 30 31 31 31 14 15 20 17 26 19 29 21 30 22 31 17 19 23 14 20 35 20 23 36 13 15 16 14 17 19 32 33 34 21 22 23 24 25 27 37 27 38 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 1 1 2 2 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 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 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 6.3301 8.2981 5.6491 3.732 6.3301 5.4641 6.8301 7.1391 6.3301 5.8301 7.4179 8.0902 4.5981 5.2423 5.4641 3.732 5.4641 4.5981 3.732 5.4641 9.7844 4.5981 10.5275 3.66 2 7.1962 7.9195 7.7823 6.9163 6.8671 6.001 3.1951 6.001 9.4933 10.273 4.5981 10.9424 10.9883 10.1127 4.1616 3.2956 3.1584 1.69 1.4631 2.31 6.8862 7.7331 7.5062 1.9571 0.3693 2.3172 3.6126 -2.6307 -2.6307 0.6699 4.6307 -1.1307 0.3693 -1.1307 2.9081 1.9571 1.3693 2.9081 3.7172 1.6481 -2.6307 3.7172 -0.1307 -3.1307 -3.1307 -1.6307 -4.1307 -4.1307 2.0082 -4.6307 2.6773 4.4216 -3.1307 -3.1307 3.3527 4.2188 4.0816 0.0593 -1.4407 -4.4407 -4.4407 1.4608 1.6265 -5.2507 2.2166 3.0922 3.1381 4.7861 4.9232 4.0572 -2.5938 -3.4407 -3.6676 -3.6676 -3.4407 -2.5938 8 8 8 8 8 8 8 8 8 8 8 1 1 12 12 13 18 18 21 22 24 25 14 15 13 15 14 21 22 24 25 27 27 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 666 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B380060000000000000000000000000012000000030000000000000000001C000001E04100000000C04A1D802338F82C004088C0221D25800830880652819088811064CC88C273EE4B59B8631E86FE11768E96798FF2E8E80000008000800000000001000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 O4-ethyl O2-methyl 5-[(2,6-dimethoxybenzoyl)carbamothioylamino]-3-methyl-thiophene-2,4-dicarboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[[[[(2,6-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 2021.10.14 4-<I>O</I>-ethyl 2-<I>O</I>-methyl 5-[(2,6-dimethoxybenzoyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-O-ethyl 2-O-methyl 5-[(2,6-dimethoxybenzoyl)carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 O4-ethyl O2-methyl 5-[(2,6-dimethoxyphenyl)carbonylcarbamothioylamino]-3-methyl-thiophene-2,4-dicarboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[(2,6-dimethoxybenzoyl)thiocarbamoylamino]-3-methyl-thiophene-2,4-dicarboxylic acid O4-ethyl ester O2-methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C20H22N2O7S2/c1-6-29-18(24)13-10(2)15(19(25)28-5)31-17(13)22-20(30)21-16(23)14-11(26-3)8-7-9-12(14)27-4/h7-9H,6H2,1-5H3,(H2,21,22,23,30) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 RFVOXKCHBMEDPG-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 466.08684339 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C20H22N2O7S2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 466.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC(=O)C1=C(SC(=C1C)C(=O)OC)NC(=S)NC(=O)C2=C(C=CC=C2OC)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC(=O)C1=C(SC(=C1C)C(=O)OC)NC(=S)NC(=O)C2=C(C=CC=C2OC)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 173 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 466.08684339 31 0 0 0 0 0 0 0 1 -1