22511579 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 8 8 7 7 7 6 6 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 2 3 4 4 4 5 5 5 6 6 6 7 7 7 7 8 8 9 9 9 10 10 11 12 12 13 14 14 14 15 15 17 18 18 19 20 20 20 22 22 23 23 24 24 25 25 26 26 27 28 28 29 29 30 11 17 16 21 8 16 20 10 21 40 13 21 44 9 10 31 32 11 12 15 33 34 35 36 18 13 37 19 16 17 22 24 25 23 19 38 39 41 42 43 26 45 27 46 28 47 29 48 27 49 50 30 51 30 52 53 1 1 2 2 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 2 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 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 12.8166 13.7505 8.4622 12.3166 7.2891 8.9792 5.599 11.6931 4.8633 6.5534 11.9156 10.7026 9.9336 13.9401 3.9088 13.3166 13.7175 11.163 10.1654 11.8827 8.2435 14.9306 14.4701 3.6901 3.1732 15.6996 15.4678 2.7357 2.2188 2 5.8839 5.1062 4.5783 5.356 6.2684 7.0462 10.5716 11.308 9.7125 7.1534 12.4413 11.6137 11.3241 8.8435 15.0616 14.3252 4.1462 3.3088 16.2913 15.9207 2.6 1.7626 1.4083 -1.3023 1.7893 -1.6284 0.8883 -0.3542 0.0247 -0.7331 0.1065 -1.4104 -1.0315 -0.8684 0.4288 -0.2737 0.1065 -1.112 0.8883 -0.8684 -1.5886 -1.2892 1.7893 -0.6526 0.4288 -1.5886 -0.1362 -1.7893 -0.2738 -1.2893 0.1623 -1.4909 -0.5151 -0.1824 -0.3568 -1.961 -1.7867 -1.5821 -1.4078 1.0349 -2.1914 -1.7127 0.2508 2.0583 2.3479 1.5203 0.6297 1.0348 -2.1914 0.2838 -2.3943 -0.0887 -1.7128 0.7672 -1.9108 -0.33 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 12 13 14 14 15 15 17 18 22 23 24 25 26 28 29 11 12 18 13 19 17 22 24 25 23 19 26 27 28 29 27 30 30 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 595 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B30004000000000000000000000000000000000003060C0000580000000015000001E04100000000C08C1D80433C183C00008880225525000820000250A1008889D0864C8882032E0D5D1842108689602E8C9A71888808E00040000040401000008000008080200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(5-methyl-6-oxo-benzo[b][1,4]benzothiazepin-3-yl)-3-(3-phenylpropyl)urea IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(5-methyl-6-oxo-3-benzo[b][1,4]benzothiazepinyl)-3-(3-phenylpropyl)urea IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3-(3-phenylpropyl)urea IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3-(3-phenylpropyl)urea IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(5-methyl-6-oxidanylidene-benzo[b][1,4]benzothiazepin-3-yl)-3-(3-phenylpropyl)urea IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(6-keto-5-methyl-benzo[b][1,4]benzothiazepin-3-yl)-3-(3-phenylpropyl)urea InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C24H23N3O2S/c1-27-20-16-18(26-24(29)25-15-7-10-17-8-3-2-4-9-17)13-14-22(20)30-21-12-6-5-11-19(21)23(27)28/h2-6,8-9,11-14,16H,7,10,15H2,1H3,(H2,25,26,29) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 GFOTUGGSZDQMFS-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 417.15109816 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C24H23N3O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 417.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN1C2=C(C=CC(=C2)NC(=O)NCCCC3=CC=CC=C3)SC4=CC=CC=C4C1=O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN1C2=C(C=CC(=C2)NC(=O)NCCCC3=CC=CC=C3)SC4=CC=CC=C4C1=O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 86.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 417.15109816 30 0 0 0 0 0 0 0 1 -1