4661803 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 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 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 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 11 11 11 12 12 12 13 13 13 14 15 16 16 17 17 18 20 20 21 22 22 22 23 23 23 24 24 25 25 26 26 27 27 28 28 29 30 30 31 31 32 10 18 15 19 7 11 16 8 12 15 9 19 42 9 33 34 10 14 35 36 20 22 37 38 23 39 40 14 19 21 41 17 25 26 18 24 27 21 43 44 45 46 47 48 49 50 28 51 30 52 31 53 29 54 29 55 56 32 57 32 58 59 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 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 54 55 56 57 58 59 11.6434 12.5773 7.5872 4.4258 11.1434 7.0703 5.3802 10.5199 6.1159 10.7424 4.207 10.7095 8.7604 9.5294 12.1434 3.6901 12.7669 12.5444 7.806 9.9899 8.9922 3.2526 11.2729 13.7574 2.7357 3.9088 13.2969 14.5264 14.2946 2 3.1732 2.2188 5.0952 5.873 6.4008 5.6231 4.8264 4.2865 10.2657 10.2061 9.3985 7.2059 10.1348 8.5393 3.4376 2.6608 3.0676 11.7851 11.6221 10.7606 13.8884 2.6 4.5006 13.152 15.1182 14.7475 1.4083 3.3088 1.7626 -1.0783 2.0133 1.2245 -0.5091 1.1123 -0.4286 -0.8075 0.3305 -0.1302 -0.6444 0.4667 2.0133 -0.0497 0.6528 1.1123 -1.1864 0.3305 -0.6444 0.2487 -1.3646 -1.0652 0.7651 2.8395 0.6528 -0.888 -2.1622 -1.3646 -0.0498 -1.0653 -1.5653 -2.8395 -2.5411 -1.3582 -1.1838 0.4204 0.2461 0.4952 1.0816 2.4462 1.6514 1.2588 -1.0336 -1.9674 -1.4887 1.3569 0.9502 0.1734 2.4903 3.3518 3.1888 1.2588 -0.283 -2.3472 -1.9674 0.1352 -1.4888 -1.3803 -3.4445 -2.961 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 13 13 16 16 17 17 18 20 24 25 26 27 28 30 31 10 14 20 14 21 25 26 18 24 27 21 28 30 31 29 29 32 32 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 639 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B30004000000000000000000000000000000000003060C0000580000000015000001E04100000000C08C1D80432C183C00008880225525000820000250A1008889D0864C8086032E09591942108609600E8C9871C88008E10000040000401002000008000080200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-ethyl-N-[2-(N-ethylanilino)ethyl]-6-oxo-benzo[b][1,4]benzothiazepine-3-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-ethyl-N-[2-(N-ethylanilino)ethyl]-6-oxo-3-benzo[b][1,4]benzothiazepinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-ethyl-<I>N</I>-[2-(<I>N</I>-ethylanilino)ethyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-ethyl-N-[2-(N-ethylanilino)ethyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-ethyl-N-[2-[ethyl(phenyl)amino]ethyl]-6-oxidanylidene-benzo[b][1,4]benzothiazepine-3-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-ethyl-N-[2-(N-ethylanilino)ethyl]-6-keto-benzo[b][1,4]benzothiazepine-3-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C26H27N3O2S/c1-3-28(20-10-6-5-7-11-20)17-16-27-25(30)19-14-15-24-22(18-19)29(4-2)26(31)21-12-8-9-13-23(21)32-24/h5-15,18H,3-4,16-17H2,1-2H3,(H,27,30) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 UTZKTLJXUVDXSB-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 445.18239829 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C26H27N3O2S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 445.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCN1C2=C(C=CC(=C2)C(=O)NCCN(CC)C3=CC=CC=C3)SC4=CC=CC=C4C1=O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCN1C2=C(C=CC(=C2)C(=O)NCCN(CC)C3=CC=CC=C3)SC4=CC=CC=C4C1=O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 78 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 445.18239829 32 0 0 0 0 0 0 0 1 -1