51900004 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 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 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 2 2 3 4 4 5 6 7 7 8 9 9 9 10 10 10 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 17 17 17 18 18 21 22 22 23 23 23 24 24 24 25 25 25 27 27 27 28 29 30 30 31 31 32 16 19 20 23 20 22 26 21 26 29 32 28 19 21 43 25 28 55 12 13 17 33 14 34 35 16 36 37 15 38 39 16 18 40 41 42 19 20 22 44 45 24 46 47 49 50 51 26 27 48 52 53 54 29 30 31 56 32 57 58 1 1 1 1 2 1 1 2 2 1 1 2 1 1 1 1 1 1 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 1 1 1 1 1 1 2 1 1 2 1 1 11 12 13 17 33 1 1 25 10 26 27 48 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 5.5443 5.1871 6.8335 9.1279 7.1279 10.6279 13.7157 11.6279 7.1279 11.6279 2.866 2.866 3.732 3.732 4.5981 4.5981 2 5.5443 6.1279 5.855 7.6279 8.6279 5.4978 4.8299 10.6279 10.1279 10.1279 12.1279 13.1279 13.7157 14.6667 14.6667 2.866 2.654 2.2554 3.3335 4.1306 4.1306 3.3335 1.69 1.4631 2.31 7.4379 9.2105 8.5202 6.0447 5.8803 10.9379 5.2914 4.4159 4.3685 9.591 9.8179 10.6648 11.9379 13.5241 15.1683 15.1683 -0.7369 2.5674 2.0294 -1.6642 -1.6642 -0.7982 -4.2052 -4.2622 0.0679 -2.5302 -0.4321 0.5679 -0.9321 1.0679 0.5679 -0.4321 -0.9321 0.8726 0.0679 1.8231 -0.7982 -0.7982 3.518 4.2622 -2.5302 -1.6642 -3.3962 -3.3962 -3.3962 -2.5872 -2.8962 -3.8962 -1.0521 1.1505 0.4602 -1.4071 -1.4071 1.5428 1.5428 -0.3952 -1.2421 -1.4691 0.6048 -0.5861 -0.1876 3.2259 4.0059 -1.9933 4.6763 4.7237 3.8482 -3.0862 -3.9332 -3.7062 -1.9933 -1.9976 -2.5318 -4.2606 8 8 8 8 5 8 8 8 6 8 8 8 1 1 7 7 11 15 15 18 25 29 30 31 16 19 29 32 17 16 18 19 10 30 31 32 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 718 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 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B380040000000000000000000000000012240000030000000000000004801E000001E04100000000D2CE1D806328D82C004488C02A9D2D802830880652819088891CE4CC80E263AE4B5BF8719A8E6D611F8E9C798DFE28E80000000000000008000010000080000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl (6S)-2-[[2-[(2R)-2-(furan-2-carbonylamino)propanoyl]oxyacetyl]amino]-6-methyl-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-[(2R)-2-[[2-furanyl(oxo)methyl]amino]-1-oxopropoxy]-1-oxoethyl]amino]-6-methyl-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-[[2-[(2<I>R</I>)-2-(furan-2-carbonylamino)propanoyl]oxyacetyl]amino]-6-methyl-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-[[2-[(2R)-2-(furan-2-carbonylamino)propanoyl]oxyacetyl]amino]-6-methyl-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-[2-[(2R)-2-(furan-2-ylcarbonylamino)propanoyl]oxyethanoylamino]-6-methyl-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)-2-[[2-[(2R)-2-(2-furoylamino)propanoyl]oxyacetyl]amino]-6-methyl-4,5,6,7-tetrahydrobenzothiophene-3-carboxylic acid ethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H26N2O7S/c1-4-29-22(28)18-14-8-7-12(2)10-16(14)32-20(18)24-17(25)11-31-21(27)13(3)23-19(26)15-6-5-9-30-15/h5-6,9,12-13H,4,7-8,10-11H2,1-3H3,(H,23,26)(H,24,25)/t12-,13+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 BPEXWABSKUAHNC-QWHCGFSZSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 462.14607235 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H26N2O7S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 462.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC(=O)C1=C(SC2=C1CCC(C2)C)NC(=O)COC(=O)C(C)NC(=O)C3=CC=CO3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC(=O)C1=C(SC2=C1CC[C@@H](C2)C)NC(=O)COC(=O)[C@@H](C)NC(=O)C3=CC=CO3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 152 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 462.14607235 32 2 2 0 0 0 0 0 1 -1