4301634 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 16 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 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 3 1 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 13 13 14 14 15 16 16 17 18 19 19 19 20 21 22 22 23 23 24 24 25 25 26 27 27 27 28 28 28 17 21 12 6 7 10 29 11 12 42 15 20 46 8 30 31 9 32 33 9 34 35 36 37 11 38 39 40 41 13 14 16 15 43 17 18 44 18 45 20 21 22 25 24 23 47 26 27 26 48 28 49 50 51 52 53 54 55 56 1 1 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 2 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 20 5 19 25 28 49 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 10.5371 6.4809 3.3195 5.964 10.0371 3.6179 2.3196 2.8024 2 4.2739 5.0096 6.6997 7.6541 8.4231 9.4136 7.8859 9.6362 8.8836 11.6606 11.0371 11.4381 12.6511 13.4201 12.1906 11.471 13.1883 14.3746 10.9077 3.3306 4.1871 3.922 1.7146 2.3912 3.2122 2.3825 1.6841 1.4364 3.9889 4.7667 5.2946 4.5168 6.0996 8.2922 7.433 9.0285 9.7681 12.7821 12.0457 12.0893 13.6412 14.5596 14.9663 14.1895 11.42 10.5585 10.3954 -1.7436 0.5592 -1.1743 -1.0939 0.4471 -0.2199 -1.1854 0.3589 -0.2379 -1.4728 -0.7954 -0.4165 -0.715 -0.0124 -0.3348 -1.7305 -1.3097 -2.0299 -0.3348 0.4471 -1.3097 -0.0124 -0.715 -2.0299 1.348 -1.7306 -0.4166 2.1743 -2.1743 -0.4658 0.3204 -1.3211 -1.8013 0.8242 0.815 0.2956 -0.4963 -2.0234 -1.849 -0.2448 -0.4192 -1.6989 0.5936 -2.154 -2.6327 1.0057 0.5936 -2.6327 1.3944 -2.154 -1.0084 -0.2316 0.1751 2.5235 2.6865 1.825 8 8 8 8 8 8 8 8 1 8 8 8 8 13 13 14 15 16 17 19 19 20 21 22 23 24 14 16 15 17 18 18 21 22 25 24 23 26 26 1 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 574 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 3 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 00000371E07B2000400000000000000000000000000160000000306000000580000000014000001E04100000000C08C1D80432C183C00008880225525000820000250A1008889D0864C8086032E09591942108609600E8C9871C88408E10000240000401002000048000080200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-ethylidene-8-methyl-N-(2-pyrrolidin-1-ium-1-ylethyl)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-ethylidene-8-methyl-N-[2-(1-pyrrolidin-1-iumyl)ethyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-ethylidene-8-methyl-<I>N</I>-(2-pyrrolidin-1-ium-1-ylethyl)-5<I>H</I>-benzo[b][1,4]benzothiazepine-3-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-ethylidene-8-methyl-N-(2-pyrrolidin-1-ium-1-ylethyl)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-ethylidene-8-methyl-N-(2-pyrrolidin-1-ium-1-ylethyl)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-ethylidene-8-methyl-N-(2-pyrrolidin-1-ium-1-ylethyl)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H27N3OS/c1-3-19-18-14-16(2)6-8-21(18)28-22-9-7-17(15-20(22)25-19)23(27)24-10-13-26-11-4-5-12-26/h3,6-9,14-15,25H,4-5,10-13H2,1-2H3,(H,24,27)/p+1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 QPGLSSAFKKKAAS-UHFFFAOYSA-O Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 394.19530870 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H28N3OS+ Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 394.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC=C1C2=C(C=CC(=C2)C)SC3=C(N1)C=C(C=C3)C(=O)NCC[NH+]4CCCC4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC=C1C2=C(C=CC(=C2)C)SC3=C(N1)C=C(C=C3)C(=O)NCC[NH+]4CCCC4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 70.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 394.19530870 28 0 0 0 1 0 1 0 1 -1