4301635 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 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 1 2 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 17 17 17 18 19 19 20 21 22 22 23 23 24 24 25 26 26 27 27 27 28 28 28 16 20 12 6 7 10 11 12 41 14 18 43 8 29 30 9 31 32 9 33 34 35 36 11 37 38 39 40 13 15 19 15 16 42 21 18 20 22 26 21 44 24 45 23 46 25 27 25 47 48 28 49 50 51 52 53 54 55 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 2 1 1 2 1 1 1 2 1 2 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 18 5 17 26 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 10.8356 6.7794 3.6179 6.2625 10.3356 3.2984 2.8155 2.2984 2 4.5724 5.308 6.9981 7.9526 9.7121 8.7216 9.9346 11.9591 11.3356 8.1843 11.7365 9.182 12.9496 13.7186 12.4891 13.4868 11.7695 14.673 11.2061 3.9034 3.2267 2.4058 3.2354 2.3564 1.6906 1.4308 1.696 4.2874 5.0651 5.593 4.8153 6.3981 8.5906 10.0666 7.7315 9.327 13.0805 12.3441 13.9396 12.3877 14.858 15.2647 14.488 11.7184 10.8569 10.6939 -1.8158 0.487 -1.2465 -1.1661 0.3749 -0.299 -1.8432 -0.3101 -1.2645 -1.545 -0.8676 -0.4887 -0.7872 -0.407 -0.0846 -1.3819 -0.407 0.3749 -1.8027 -1.3819 -2.1021 -0.0846 -0.7872 -2.1021 -1.8027 1.2758 -0.4888 2.1021 -0.1633 0.3169 -2.3086 -2.2994 0.3072 -0.1879 -1.0186 -1.8048 -2.0956 -1.9212 -0.317 -0.4914 -1.7711 0.5214 0.9335 -2.2262 -2.7049 0.5214 -2.7049 -2.2262 1.3222 -1.0805 -0.3038 0.103 2.4513 2.6144 1.7528 8 8 8 8 8 8 8 1 8 8 8 8 8 13 13 14 14 16 17 17 18 19 20 22 23 24 15 19 15 16 21 20 22 26 21 24 23 25 25 0 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 4 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 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-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-pyrrolidinyl)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-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-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-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-pyrrolidinoethyl)-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) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 QPGLSSAFKKKAAS-UHFFFAOYSA-N 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 2021.05.07 393.18748367 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H27N3OS Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 393.5 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)NCCN4CCCC4 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)NCCN4CCCC4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 69.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 393.18748367 28 0 0 0 1 0 1 0 1 -1