70680546 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 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 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 3 4 4 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 14 14 14 15 15 16 17 17 17 19 20 20 22 23 23 23 24 24 25 25 26 26 27 13 19 18 21 12 18 23 10 21 38 15 21 45 8 9 28 29 10 30 31 11 32 33 34 35 14 36 37 13 16 20 39 40 41 16 22 42 18 19 24 25 22 43 44 46 47 48 26 49 27 50 27 51 52 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 2 1 1 1 1 1 2 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 2 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 12.5978 13.5317 8.2435 12.0978 7.0703 8.7604 4.6445 5.3802 3.6901 6.3346 2.9544 11.4743 11.6969 2 9.7148 10.4838 13.7213 13.0978 13.4988 10.9443 8.0247 9.9466 11.664 14.7118 14.2513 15.4808 15.249 4.3595 5.1373 5.6652 4.8874 3.9751 3.1973 6.0496 6.8274 2.6694 3.4472 6.9347 2.185 1.4083 1.815 10.3529 11.0892 9.4937 8.6248 12.2226 11.395 11.1054 14.8428 14.1064 16.0726 15.7019 -1.3023 1.7893 -1.6284 0.8883 -0.3542 0.0247 -1.4104 -0.7331 -1.112 -1.0315 -1.7893 0.1065 -0.8684 -1.4909 -0.2737 0.4288 0.1065 0.8883 -0.8684 -1.5886 -0.6526 -1.2892 1.7893 0.4288 -1.5886 -0.2738 -1.2893 -1.961 -1.7867 -0.1824 -0.3568 -0.5613 -0.7357 -1.5821 -1.4078 -2.3399 -2.1656 0.2508 -0.8991 -1.3058 -2.0826 1.0349 -2.1914 -1.7127 0.6297 2.0583 2.3479 1.5203 1.0348 -2.1914 -0.0887 -1.7127 8 8 8 8 8 8 8 8 8 8 8 8 12 12 13 15 15 17 17 19 20 24 25 26 13 16 20 16 22 19 24 25 22 26 27 27 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 516 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B3000400000000000000000000000000000000000306000000580000000014000001E04100000000C08C1D80433C183C00008880225525000820000250A1008889D0864C8882032E0D5D1842108689602E8C9A71888008E00040000040401000008000008080200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-hexyl-3-(5-methyl-6-oxo-benzo[b][1,4]benzothiazepin-3-yl)urea IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-hexyl-3-(5-methyl-6-oxo-3-benzo[b][1,4]benzothiazepinyl)urea IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-hexyl-3-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)urea IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-hexyl-3-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)urea IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-hexyl-3-(5-methyl-6-oxidanylidene-benzo[b][1,4]benzothiazepin-3-yl)urea IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-hexyl-3-(6-keto-5-methyl-benzo[b][1,4]benzothiazepin-3-yl)urea InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H25N3O2S/c1-3-4-5-8-13-22-21(26)23-15-11-12-19-17(14-15)24(2)20(25)16-9-6-7-10-18(16)27-19/h6-7,9-12,14H,3-5,8,13H2,1-2H3,(H2,22,23,26) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 FSYVBLYERADODM-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 2021.05.07 383.16674822 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H25N3O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 383.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCCCNC(=O)NC1=CC2=C(C=C1)SC3=CC=CC=C3C(=O)N2C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCCCNC(=O)NC1=CC2=C(C=C1)SC3=CC=CC=C3C(=O)N2C 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 2021.05.07 383.16674822 27 0 0 0 0 0 0 0 1 -1