43955015 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 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 1 1 1 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 17 17 17 18 21 22 22 23 23 24 24 25 25 26 27 27 28 2 3 14 16 21 28 19 20 9 19 39 17 18 20 10 11 29 12 30 31 13 32 33 13 34 35 36 37 15 21 38 20 40 41 18 22 19 42 43 23 24 25 44 26 45 27 46 26 47 48 28 49 50 2 2 1 1 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 2 2 1 1 1 1 1 1 2 1 1 2 1 1 14 1 15 21 38 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 5.5723 4.7263 2.3514 3.4827 3.3504 4.6608 4.9488 3.9277 2.9466 4.0471 2.4596 3.1398 3.9739 3.54 5.7306 5.1713 5.7306 4.4382 3.9739 3.3504 6.6246 6.6246 3.6164 7.5306 7.5306 2.7818 2 3.7583 3.1293 2.3765 4.2475 4.6516 1.9526 2.0517 2.6437 3.4578 4.1786 5.2532 3.0552 3.0552 5.5077 5.7426 6.6174 6.6174 4.1969 8.0664 8.0664 2.754 1.4023 2.4481 3.2299 3.423 2.9625 -1.1592 -0.3582 -2.4289 0.2011 -3.1091 -2.9158 -4.1019 -3.7892 -4.5223 2.2256 1.3246 1.8246 -0.7738 0.8246 -1.454 0.4236 3.0074 2.3593 0.29 3.9714 1.8454 0.8038 4.5223 3.8988 -2.5127 -2.3234 -2.6721 -4.6886 -3.964 -3.4323 -4.2561 -4.8942 -5.0545 2.8108 -2.6116 1.7112 0.9381 -1.2946 -0.533 2.9792 -0.33 4.1892 2.1575 0.4917 5.1416 4.0637 8 8 3 8 8 8 8 8 8 8 8 8 4 4 14 16 16 18 21 22 23 24 25 27 21 28 21 18 22 23 24 25 26 27 26 28 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 698 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B38004000000000000000000000000001A200000030000000058000000001C000001E0410000000082CE5D006B0C583C0044A8800AD52D070C20800252A1008889D8E6CC80C6632E4B5BB963928E4D611E8E987BFC8208000000000000001000000000000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-cyclopentyl-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-cyclopentyl-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>-cyclopentyl-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-cyclopentyl-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-cyclopentyl-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-cyclopentyl-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/C20H22N2O5S/c23-19(21-14-6-1-2-7-14)13-22-15-8-3-4-10-17(15)28(25,26)18(12-20(22)24)16-9-5-11-27-16/h3-5,8-11,14,18H,1-2,6-7,12-13H2,(H,21,23) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 KRDZLMXDIHERTC-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 402.12494298 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H22N2O5S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 402.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CCC(C1)NC(=O)CN2C(=O)CC(S(=O)(=O)C3=CC=CC=C32)C4=CC=CO4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CCC(C1)NC(=O)CN2C(=O)CC(S(=O)(=O)C3=CC=CC=C32)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 2021.05.07 402.12494298 28 1 0 1 0 0 0 0 1 -1