43955019 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 16 9 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 2 3 3 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 15 16 16 16 17 17 18 18 19 19 20 20 21 23 23 24 25 25 25 26 26 27 27 28 28 29 29 30 30 4 5 10 12 31 15 24 14 22 13 14 16 22 25 44 11 15 32 14 33 34 13 17 18 19 22 35 36 20 37 21 38 23 39 21 40 41 24 42 43 26 45 46 27 28 29 47 30 48 31 49 31 50 2 2 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 10 1 11 15 32 3 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 4.9488 4.8178 2.3514 5.5723 4.7263 3.3504 3.4827 4.9488 4.6608 3.9739 3.54 5.7306 5.7306 3.9739 3.3504 5.1713 6.6246 6.6246 3.6164 7.5306 7.5306 4.4382 2.7818 2 3.9277 4.1502 5.1058 3.4172 5.3283 3.6397 4.5953 3.3578 3.0552 3.0552 5.5077 5.7426 6.6174 6.6174 4.1969 8.0664 8.0664 2.754 1.4023 5.2532 3.5914 3.3564 5.5603 2.8247 5.9208 3.1852 3.6914 -5.7655 4.2058 4.4732 4.6663 0.8851 0.084 1.4444 -1.1857 3.4688 2.5679 3.0679 2.0679 1.6669 4.2507 0.4695 3.6025 1.5332 5.2146 3.0887 2.0471 -0.2107 5.7655 5.142 -1.8658 -2.8408 -3.1355 -3.5209 -4.1104 -4.4958 -4.7906 3.3994 2.9544 2.1813 -0.0514 0.7103 4.2225 0.9133 5.4325 3.4008 1.735 6.3849 5.307 -1.3684 -1.345 -2.1066 -2.7138 -3.3382 -4.2932 -4.9176 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 10 12 12 13 15 17 18 19 20 23 26 26 27 28 29 30 15 24 15 13 17 18 19 20 21 23 21 24 27 28 29 30 31 31 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 762 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B390040000000000000000000000000012000000030600000058000000001D000001F04100000000C0CE5D80EB0C583C0044A8802AD52D070C20800252A1008889D8E6CC80C6632E4B5BB963928E4D611E8E987BFC8208E00000000000001000000000000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(4-fluorophenyl)methyl]-2-[2-(2-furyl)-1,1,4-trioxo-2,3-dihydro-1lambda6,5-benzothiazepin-5-yl]acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(4-fluorophenyl)methyl]-2-[2-(2-furanyl)-1,1,4-trioxo-2,3-dihydro-1lambda6,5-benzothiazepin-5-yl]acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[(4-fluorophenyl)methyl]-2-[2-(furan-2-yl)-1,1,4-trioxo-2,3-dihydro-1&lambda;<SUP>6</SUP>,5-benzothiazepin-5-yl]acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(4-fluorophenyl)methyl]-2-[2-(furan-2-yl)-1,1,4-trioxo-2,3-dihydro-1lambda6,5-benzothiazepin-5-yl]acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(4-fluorophenyl)methyl]-2-[2-(furan-2-yl)-1,1,4-tris(oxidanylidene)-2,3-dihydro-1lambda6,5-benzothiazepin-5-yl]ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(4-fluorobenzyl)-2-[2-(2-furyl)-1,1,4-triketo-2,3-dihydro-1lambda6,5-benzothiazepin-5-yl]acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H19FN2O5S/c23-16-9-7-15(8-10-16)13-24-21(26)14-25-17-4-1-2-6-19(17)31(28,29)20(12-22(25)27)18-5-3-11-30-18/h1-11,20H,12-14H2,(H,24,26) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 OIUWIAUWZUGJDB-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 442.09987105 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H19FN2O5S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 442.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1C(S(=O)(=O)C2=CC=CC=C2N(C1=O)CC(=O)NCC3=CC=C(C=C3)F)C4=CC=CO4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1C(S(=O)(=O)C2=CC=CC=C2N(C1=O)CC(=O)NCC3=CC=C(C=C3)F)C4=CC=CO4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 105 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 442.09987105 31 1 0 1 0 0 0 0 1 -1