17103589 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 16 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 1 1 1 1 2 3 3 4 4 5 5 6 7 8 9 9 9 10 10 10 11 11 11 12 12 14 15 15 15 17 17 17 18 19 19 23 23 24 24 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 13 14 21 16 27 18 29 20 30 16 20 22 13 21 34 21 22 37 12 14 15 13 16 20 31 32 33 18 22 23 19 24 26 25 35 25 36 38 39 40 41 28 42 43 44 45 46 47 48 49 50 51 52 1 1 2 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 2 1 1 1 1 2 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 5.5211 4.5981 8.8334 2.866 4.2478 8.2981 5.6491 3.732 6.3301 5.4641 6.8301 7.1391 6.3301 5.8301 7.4179 8.0902 4.5981 3.732 3.732 5.2423 5.4641 4.5981 5.4641 4.5981 5.4641 2.866 9.7844 10.5275 2 3.66 7.9195 7.7823 6.9163 6.8671 6.001 4.5981 6.001 6.001 2.556 2.3291 3.176 9.4933 10.273 10.9424 10.9883 10.1127 1.69 1.4631 2.31 4.1616 3.2956 3.1584 1.9571 0.3693 2.3172 -2.6307 3.6126 0.6699 4.6307 -1.1307 0.3693 -1.1307 2.9081 1.9571 1.3693 2.9081 3.7172 1.6481 -2.6307 -3.1307 -4.1307 3.7172 -0.1307 -1.6307 -3.1307 -4.6307 -4.1307 -4.6307 2.0082 2.6773 -3.1307 4.4216 3.3527 4.2188 4.0816 0.0593 -2.8207 -5.2507 -1.4407 -4.4407 -4.0938 -4.9407 -5.1676 1.4608 1.6265 2.2166 3.0922 3.1381 -2.5938 -3.4407 -3.6676 4.7861 4.9232 4.0572 8 8 8 8 8 8 8 8 8 8 8 1 1 11 11 12 17 17 18 19 23 24 13 14 12 14 13 18 23 19 24 25 25 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 661 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B380060000000000000000000000000012000000030000000000000000001C000001E04100000000C04A1D802338F82C004088C0221D25800830880652819088811044CC88C263EE4B59B8631E86EE11368E9E798FF6A8E80000200000800000000040000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 O4-ethyl O2-methyl 5-[(2-methoxy-3-methyl-benzoyl)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-methoxy-3-methylphenyl)-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-methoxy-3-methylbenzoyl)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-methoxy-3-methylbenzoyl)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-methoxy-3-methyl-phenyl)carbonylcarbamothioylamino]-3-methyl-thiophene-2,4-dicarboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[(2-methoxy-3-methyl-benzoyl)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/C20H22N2O6S2/c1-6-28-18(24)13-11(3)15(19(25)27-5)30-17(13)22-20(29)21-16(23)12-9-7-8-10(2)14(12)26-4/h7-9H,6H2,1-5H3,(H2,21,22,23,29) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 VCLNPVBOLXQSDA-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 450.09192877 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H22N2O6S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 450.5 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=CC=CC(=C2OC)C 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=CC=CC(=C2OC)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 163 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 450.09192877 30 0 0 0 0 0 0 0 1 -1