21212608 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 54 55 56 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 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 1 2 3 3 4 4 5 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 14 15 15 15 19 19 19 20 20 20 21 21 21 22 22 22 23 24 24 24 25 25 26 26 27 27 28 29 29 30 31 32 32 32 13 14 18 16 19 17 20 16 17 29 32 23 13 18 36 18 23 41 12 14 15 13 16 17 33 34 35 22 37 38 24 39 40 25 26 27 42 43 44 28 45 46 47 28 48 30 49 31 50 51 30 31 52 53 54 55 56 1 1 2 1 1 1 1 2 2 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 1 1 25 21 48 28 51 23 2 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 54 55 56 4.8556 3.9326 8.1678 3.5823 7.6326 4.9836 3.0665 3.0665 5.6646 4.7986 6.1646 6.4736 5.6646 5.1646 6.7524 7.4247 4.5768 4.7986 9.1189 2.9945 3.0665 9.862 3.9326 2 3.0665 3.9326 2.2005 3.9326 3.0665 3.9326 2.2005 2.2005 7.254 7.1168 6.2508 6.2016 8.8278 9.6075 3.5518 2.8236 5.3355 10.2769 10.3228 9.4472 1.9352 1.3834 2.0648 2.5296 4.4695 1.6636 4.4695 4.4695 1.6636 1.8905 1.6636 2.5105 3.4571 1.8693 3.8172 5.1126 2.1699 6.1307 -5.6307 0.3693 1.8693 0.3693 4.4081 3.4571 2.8693 4.4081 5.2172 3.1481 5.2172 1.3693 3.5082 5.9216 -2.6307 4.1773 -0.1307 5.8171 -1.6307 -3.1307 -3.1307 -1.1307 -4.6307 -4.1307 -4.1307 -6.1307 4.8527 5.7188 5.5816 1.5593 2.9608 3.1265 6.1934 6.5176 0.0593 3.7166 4.5922 4.6381 6.4337 5.7523 5.2005 -1.3207 -2.8207 -2.8207 -1.4407 -4.4407 -4.4407 -5.5938 -6.4407 -6.6676 8 8 8 8 8 8 8 8 8 8 8 1 1 11 11 12 21 21 26 27 29 29 13 14 12 14 13 26 27 30 31 30 31 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 709 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 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 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B380060000000000000000000000000012000000030000000000000000001C000001E04100000000C04A1D802338F82C004088C0221D25800830880652819088811064CC88C263AE4B59B8631A86ED11368E9E798F70A0EA0000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 diethyl 5-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]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-[[[[(E)-3-(4-methoxyphenyl)-1-oxoprop-2-enyl]amino]-sulfanylidenemethyl]amino]-3-methylthiophene-2,4-dicarboxylic acid diethyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 diethyl 5-[[(<I>E</I>)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 diethyl 5-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]-3-methylthiophene-2,4-dicarboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 diethyl 5-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]-3-methyl-thiophene-2,4-dicarboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[[(E)-3-(4-methoxyphenyl)acryloyl]thiocarbamoylamino]-3-methyl-thiophene-2,4-dicarboxylic acid diethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C22H24N2O6S2/c1-5-29-20(26)17-13(3)18(21(27)30-6-2)32-19(17)24-22(31)23-16(25)12-9-14-7-10-15(28-4)11-8-14/h7-12H,5-6H2,1-4H3,(H2,23,24,25,31)/b12-9+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 PYHXKFDFLRLHAS-FMIVXFBMSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 476.10757884 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C22H24N2O6S2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 476.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC(=O)C1=C(SC(=C1C)C(=O)OCC)NC(=S)NC(=O)C=CC2=CC=C(C=C2)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC(=O)C1=C(SC(=C1C)C(=O)OCC)NC(=S)NC(=O)/C=C/C2=CC=C(C=C2)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 163 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 476.10757884 32 0 0 0 1 1 0 0 1 -1