4661806 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 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 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 4 1 1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 15 15 16 16 17 18 19 19 20 20 20 21 22 23 23 24 25 25 25 26 26 27 27 28 28 29 18 24 14 22 7 8 11 30 13 14 45 16 20 22 9 31 32 10 33 34 10 35 36 37 38 12 39 40 13 41 42 43 44 15 17 19 17 18 46 21 21 47 25 48 49 50 23 24 26 27 51 52 53 28 54 29 55 29 56 57 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 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 2 2 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 53 54 55 56 57 10.8623 6.8061 11.7962 2.909 6.2892 10.3623 2 3.5863 2.1156 3.096 3.6446 4.5991 5.3348 7.0248 7.9793 9.7388 8.7483 9.9613 8.211 9.9284 9.2087 11.3623 11.9858 11.7632 10.4917 12.9763 12.5158 13.7453 13.5135 2.4921 1.8019 1.395 4.0919 3.996 1.4956 2.0576 2.9109 3.6651 3.9296 3.1519 4.3141 5.0918 5.6197 4.842 6.4248 8.6173 7.7582 9.4846 9.425 9.3537 11.004 10.841 9.9795 13.1072 12.3708 14.337 13.9663 -1.1013 1.2015 1.9903 -1.2094 -0.4516 1.0894 -1.6262 -1.945 -2.6195 -2.8166 -0.532 -0.8305 -0.1531 0.2257 -0.0727 0.3075 0.6299 -0.6674 -1.0882 1.9903 -1.3876 1.0894 0.3075 -0.6674 2.8166 0.6298 -1.3876 -0.0727 -1.0882 -0.3004 -1.0387 -1.7618 -2.3039 -1.4797 -2.6264 -3.2368 -3.4083 -3.0624 0.0186 -0.1558 -1.3811 -1.2068 0.3975 0.2231 -1.0566 1.2359 -1.5117 2.4232 1.6284 -1.9904 2.4673 3.3288 3.1658 1.2359 -1.9904 0.1123 -1.5117 8 8 8 8 8 8 8 8 8 8 8 8 15 15 16 16 18 19 23 23 24 26 27 28 17 19 17 18 21 21 24 26 27 28 29 29 1 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 581 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 00000371E07B3000400000000000000000000000000160000000306000000580000000014000001E04100000000C08C1D80432C183C00008880225525000820000250A1008889D0864C8082032E0D591842108609600E8C9871C88008E10000040000401002000008000080200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-ethyl-6-oxo-N-(3-pyrrolidin-1-ium-1-ylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-ethyl-6-oxo-N-[3-(1-pyrrolidin-1-iumyl)propyl]-3-benzo[b][1,4]benzothiazepinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-ethyl-6-oxo-<I>N</I>-(3-pyrrolidin-1-ium-1-ylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-ethyl-6-oxo-N-(3-pyrrolidin-1-ium-1-ylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-ethyl-6-oxidanylidene-N-(3-pyrrolidin-1-ium-1-ylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-ethyl-6-keto-N-(3-pyrrolidin-1-ium-1-ylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H27N3O2S/c1-2-26-19-16-17(22(27)24-12-7-15-25-13-5-6-14-25)10-11-21(19)29-20-9-4-3-8-18(20)23(26)28/h3-4,8-11,16H,2,5-7,12-15H2,1H3,(H,24,27)/p+1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 KSFPVJIWLWWZME-UHFFFAOYSA-O Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 410.19022332 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H28N3O2S+ Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 410.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN1C2=C(C=CC(=C2)C(=O)NCCC[NH+]3CCCC3)SC4=CC=CC=C4C1=O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN1C2=C(C=CC(=C2)C(=O)NCCC[NH+]3CCCC3)SC4=CC=CC=C4C1=O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 79.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 410.19022332 29 0 0 0 0 0 0 0 1 -1