56663535 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 59 60 61 62 63 64 65 66 67 68 69 70 71 72 16 8 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 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 1 1 1 1 1 1 1 1 1 1 2 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 13 13 14 14 15 16 16 17 17 18 18 18 19 19 19 20 20 21 22 22 23 23 24 26 26 27 27 28 28 28 29 29 29 30 30 31 31 32 32 33 34 34 34 35 35 36 37 37 37 3 12 21 15 25 8 10 15 9 18 19 13 25 52 12 16 11 38 39 14 40 41 13 42 43 22 44 45 23 26 17 20 46 21 27 28 47 48 29 49 50 24 25 30 24 51 31 34 53 33 54 35 55 56 57 58 59 60 61 36 62 32 63 33 37 64 65 66 67 36 68 69 70 71 72 2 1 1 2 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 3 12 21 -1 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 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 11.6434 12.5773 11.6434 7.5872 11.1434 3.6901 7.0703 10.5199 4.4258 10.7095 5.3802 10.7424 6.1159 11.2729 12.1434 9.5294 12.7669 2.7357 3.9088 8.7604 12.5444 9.9899 10.839 8.9922 7.806 12.2701 13.7574 2 3.1732 13.2969 11.4023 12.3995 12.8334 9.8418 14.5264 14.2946 12.9628 4.7108 3.933 10.2657 10.2061 5.0952 5.873 6.4008 5.6231 9.3985 3.0206 2.2429 4.2432 4.4811 10.1348 7.2059 8.5393 12.5391 13.8884 1.58 1.5439 2.42 2.7532 2.7171 3.5931 13.152 11.1333 13.4517 9.8881 9.2235 9.7954 15.1182 14.7475 13.4751 13.3121 12.4506 -2.3177 0.7739 -3.3177 -0.0149 -0.127 -2.4258 -1.668 -0.9089 -1.7484 0.7739 -2.0469 -1.8838 -1.3695 1.6002 -0.127 -0.5865 -0.9089 -2.1273 -3.4016 -1.2891 -1.8838 -2.604 2.5012 -2.3046 -0.9906 1.5254 -0.5865 -2.8047 -4.0789 -2.604 3.3274 3.2526 2.3517 2.5759 -1.2891 -2.3046 4.0789 -1.1978 -1.3722 1.2069 0.412 -2.5975 -2.4231 -0.8189 -0.9933 0.0195 -1.5767 -1.7511 -3.9237 -3.1629 -3.2068 -2.273 -2.7281 0.9668 0.0195 -2.3485 -3.2246 -3.2608 -3.6228 -4.4988 -4.535 -3.2068 3.886 2.3053 3.1942 2.6222 1.9576 -1.1041 -2.7281 3.7296 4.5912 4.4281 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 8 8 12 14 14 16 17 17 20 21 22 23 26 27 30 31 32 35 21 12 16 22 23 26 20 21 27 24 30 24 31 33 35 36 32 33 36 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 803 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 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07B30004000000000000000000000000000000000003060C0000580000000015000001E04100000000C08C1D80432C183C0000A880225525040C20000250A1008889D0864C8082032E0D591842108609600E8C9871C88C08ED000024000140100A000048000280200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[3-(diethylamino)propyl]-5-[(2,4-dimethylphenyl)methyl]-6,11-dioxo-benzo[b][1,4]benzothiazepine-3-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[3-(diethylamino)propyl]-5-[(2,4-dimethylphenyl)methyl]-6,11-dioxo-3-benzo[b][1,4]benzothiazepinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[3-(diethylamino)propyl]-5-[(2,4-dimethylphenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[3-(diethylamino)propyl]-5-[(2,4-dimethylphenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[3-(diethylamino)propyl]-5-[(2,4-dimethylphenyl)methyl]-6,11-bis(oxidanylidene)benzo[b][1,4]benzothiazepine-3-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[3-(diethylamino)propyl]-5-(2,4-dimethylbenzyl)-6,11-diketo-benzo[b][1,4]benzothiazepine-3-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C30H35N3O3S/c1-5-32(6-2)17-9-16-31-29(34)23-14-15-28-26(19-23)33(20-24-13-12-21(3)18-22(24)4)30(35)25-10-7-8-11-27(25)37(28)36/h7-8,10-15,18-19H,5-6,9,16-17,20H2,1-4H3,(H,31,34) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 FZXIWDFNEZVGIF-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 2021.05.07 517.23991316 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C30H35N3O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 517.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN(CC)CCCNC(=O)C1=CC2=C(C=C1)S(=O)C3=CC=CC=C3C(=O)N2CC4=C(C=C(C=C4)C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN(CC)CCCNC(=O)C1=CC2=C(C=C1)S(=O)C3=CC=CC=C3C(=O)N2CC4=C(C=C(C=C4)C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 88.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 517.23991316 37 1 0 1 0 0 0 0 1 -1