41065774 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 57 58 16 16 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 1 1 1 1 2 3 3 4 5 6 6 7 7 7 8 8 8 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 16 17 17 17 18 18 18 19 19 20 20 20 24 24 24 25 25 25 26 27 28 28 29 29 30 15 21 23 22 24 22 26 27 30 21 23 49 23 26 52 10 11 12 31 14 17 18 13 32 33 15 34 35 16 36 37 20 38 39 16 19 40 41 42 43 44 45 21 22 46 47 48 25 50 51 53 54 55 27 28 29 56 30 57 58 1 1 2 1 1 2 2 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 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 9 10 11 12 31 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 54 55 56 57 58 7.2764 8.86 6.9192 8.5655 10.36 12.4477 8.86 10.36 4.5981 3.732 4.5981 5.4641 5.4641 2.866 6.3301 6.3301 3.232 4.232 7.2764 2 7.86 7.587 9.36 7.2298 6.562 10.86 11.86 12.4477 13.3988 13.3988 3.862 4.386 3.9875 5.0656 5.8626 5.8626 5.0656 2.4675 3.2646 3.769 2.922 2.6951 3.6951 4.542 4.769 2.31 1.4631 1.69 9.17 7.7768 7.6124 10.67 7.0234 6.1479 6.1005 12.2562 13.9004 13.9004 -1.6029 -2.5302 1.7014 1.1633 -3.3962 -1.7212 -0.7982 -1.6642 -1.2982 -1.7982 -0.2982 -1.7982 0.2018 -2.2982 -1.2982 -0.2982 -0.9321 -2.6642 0.0066 -1.7982 -0.7982 0.9571 -1.6642 2.6519 3.3962 -2.5302 -2.5302 -3.3392 -3.0302 -2.0302 -0.8732 0.2845 -0.4058 -2.2731 -2.2731 0.6768 0.6768 -2.7731 -2.7731 -0.6221 -0.3952 -1.2421 -2.9742 -3.2011 -2.3542 -1.2612 -1.4882 -2.3351 -0.2612 2.3599 3.1398 -1.1272 3.8103 3.8577 2.9822 -3.9289 -3.3946 -1.6658 8 8 8 8 6 8 8 8 8 8 8 1 1 6 6 9 15 16 19 27 28 29 15 21 27 30 31 16 19 21 28 29 30 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 657 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B380060000000000000000000000000012240000030000000000000004801E000001E04100000000F04A1D802338D82C004488C02A9D2D802830880652819088811C64CC88E263AE4B5BF8719A8EEC11378E9E798DFE28F80000000000000008000010000080000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl (6S)-6-(1,1-dimethylpropyl)-2-(furan-2-carbonylcarbamothioylamino)-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (6S)-2-[[[[2-furanyl(oxo)methyl]amino]-sulfanylidenemethyl]amino]-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid ethyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl (6<I>S</I>)-2-(furan-2-carbonylcarbamothioylamino)-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl (6S)-2-(furan-2-carbonylcarbamothioylamino)-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl (6S)-2-(furan-2-ylcarbonylcarbamothioylamino)-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (6S)-6-tert-amyl-2-(2-furoylthiocarbamoylamino)-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid ethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H28N2O4S2/c1-5-22(3,4)13-9-10-14-16(12-13)30-19(17(14)20(26)27-6-2)24-21(29)23-18(25)15-8-7-11-28-15/h7-8,11,13H,5-6,9-10,12H2,1-4H3,(H2,23,24,25,29)/t13-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 CPOPREFCRHBBJT-ZDUSSCGKSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 6.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 448.14904973 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H28N2O4S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 448.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC(C)(C)C1CCC2=C(C1)SC(=C2C(=O)OCC)NC(=S)NC(=O)C3=CC=CO3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC(C)(C)[C@H]1CCC2=C(C1)SC(=C2C(=O)OCC)NC(=S)NC(=O)C3=CC=CO3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 141 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 448.14904973 30 1 1 0 0 0 0 0 1 -1