1716527 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 9 9 9 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 2 3 4 5 5 6 6 7 8 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 19 19 21 21 25 26 27 27 27 28 28 28 29 29 30 30 30 31 31 32 18 20 23 23 23 22 28 24 27 22 24 25 26 32 20 21 41 21 25 42 14 18 19 15 33 34 16 35 36 17 37 38 18 39 40 20 22 23 24 26 29 30 43 44 45 46 47 31 48 49 50 51 32 52 53 1 1 1 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 21 11 12 23 24 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 4.6783 6.1279 7.128 5.7618 4.3211 8.6279 5.9674 7.1279 7.9939 10.0818 6.2619 7.9939 3.732 2.866 2 2 2.866 3.732 4.6783 5.2619 7.1279 4.9889 6.628 7.6279 8.494 9.494 9.1279 4.6318 10.0817 10.1279 11.0328 11.0328 3.2646 2.4675 1.788 1.3894 1.3894 1.788 2.4675 3.2646 6.5719 8.5309 9.2356 8.5453 5.2211 4.8244 4.0424 9.8901 10.1279 10.7479 10.1279 11.5344 11.5344 -1.1637 -2.5911 -2.591 -1.225 2.1405 0.007 1.6025 0.873 -3.0911 -3.034 -0.359 -1.359 0.141 0.641 0.141 -0.859 -1.359 -0.859 0.4457 -0.359 -0.859 1.3962 -1.725 0.007 -2.225 -2.225 0.873 3.0911 -1.416 0.873 -1.725 -2.725 1.1159 1.1159 0.7236 0.0333 -0.7514 -1.4416 -1.834 -1.834 0.1779 -1.049 1.4836 1.0851 2.8984 3.6804 3.2837 -0.8264 0.253 0.873 1.493 -1.3606 -3.0895 8 8 8 8 8 8 8 5 8 8 8 1 1 10 10 13 13 19 21 26 29 31 18 20 26 32 18 19 20 12 29 31 32 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 724 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 11 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 00000371E07B398040000000000000000000000000012240000030000000000000004801E000001F04100000000C0CA1D812338D82C004488C02A9D2D802830880652819088811C64CC88E263AE4B5BF8719A8EEC513F8E9E798DFE28E80000000000000000000000000080000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 2-[[(1R)-1-ethoxycarbonyl-2,2,2-trifluoro-1-(furan-2-carbonylamino)ethyl]amino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[(2R)-3-ethoxy-1,1,1-trifluoro-2-[[2-furanyl(oxo)methyl]amino]-3-oxopropan-2-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 2-[[(2<I>R</I>)-3-ethoxy-1,1,1-trifluoro-2-(furan-2-carbonylamino)-3-oxopropan-2-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 2-[[(2R)-3-ethoxy-1,1,1-trifluoro-2-(furan-2-carbonylamino)-3-oxopropan-2-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 2-[[(2R)-3-ethoxy-1,1,1-tris(fluoranyl)-2-(furan-2-ylcarbonylamino)-3-oxidanylidene-propan-2-yl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[(1R)-1-carbethoxy-2,2,2-trifluoro-1-(2-furoylamino)ethyl]amino]-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H21F3N2O6S/c1-3-30-18(28)19(20(21,22)23,24-15(26)12-8-6-10-31-12)25-16-14(17(27)29-2)11-7-4-5-9-13(11)32-16/h6,8,10,25H,3-5,7,9H2,1-2H3,(H,24,26)/t19-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 YCKOZBZMDANQQA-LJQANCHMSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 474.10724205 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H21F3N2O6S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 474.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC(=O)C(C(F)(F)F)(NC1=C(C2=C(S1)CCCC2)C(=O)OC)NC(=O)C3=CC=CO3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC(=O)[C@](C(F)(F)F)(NC1=C(C2=C(S1)CCCC2)C(=O)OC)NC(=O)C3=CC=CO3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 135 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 474.10724205 32 1 1 0 0 0 0 0 1 -1