56639562 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 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 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 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 15 15 16 16 17 17 18 19 20 21 21 22 22 24 24 25 25 26 26 27 28 28 28 19 21 14 23 7 10 12 11 14 40 18 23 47 8 11 29 9 30 31 10 32 33 34 35 36 37 13 38 39 41 42 43 15 16 17 18 44 20 45 19 20 46 22 24 23 25 26 28 27 48 27 49 50 51 52 53 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 2 1 1 1 2 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 7 4 11 8 29 2 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 4.883 8.9392 3.9491 11.0306 9.4561 5.383 11.1462 12.1266 12.6169 11.9396 10.4105 10.1591 10.148 8.7204 7.766 6.997 7.5342 6.0065 5.784 6.5365 3.982 3.7595 4.383 3.2295 2.769 2.2318 2 3.4632 10.5649 12.6958 11.9416 13.0266 13.1225 11.6236 12.4371 10.9033 10.1256 9.9535 9.5474 9.3205 9.528 10.1411 10.7679 7.128 7.9871 6.3916 5.652 2.638 1.7789 1.4083 2.8604 3.6082 4.0661 -0.4394 1.8634 2.6522 -1.162 0.2103 1.7513 -0.1687 0.0284 -0.8432 -1.5788 0.5087 -1.6523 -2.6522 0.8876 0.5892 1.2918 -0.4263 0.9694 -0.0055 -0.7257 -0.0055 0.9694 1.7513 -0.7257 1.2918 -0.4263 0.5892 -1.6979 -0.3844 0.2742 0.6201 -1.3085 -0.4843 -2.1123 -1.9488 0.8849 1.0593 -1.0674 -1.7532 -0.3947 -2.6454 -3.2722 -2.6591 1.8978 -0.8498 -1.3285 2.3099 1.8978 -0.8498 0.7742 -1.8429 -2.3008 -1.553 5 8 8 8 8 8 8 8 8 8 8 8 8 7 15 15 16 17 18 19 21 21 22 24 25 26 11 16 17 18 20 19 20 22 24 25 26 27 27 0 Compound Canonicalized 5 2012.02.08 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 586 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 00000371E07B3000400000000000000000000000000160000000306000000580000000014000001E04100000000C28C1D80432C183C00008880225525000820000250A1008889D0864C8086032E09591942108609600E8C9871C88408E10000240000401002000048000080200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-10-methyl-6-oxo-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 N-[[(2R)-1-ethyl-2-pyrrolidinyl]methyl]-10-methyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[[(2<I>R</I>)-1-ethylpyrrolidin-2-yl]methyl]-10-methyl-6-oxo-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 N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-10-methyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-10-methyl-6-oxidanylidene-5H-benzo[b][1,4]benzothiazepine-3-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-6-keto-10-methyl-5H-benzo[b][1,4]benzothiazepine-3-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H25N3O2S/c1-3-25-11-5-7-16(25)13-23-21(26)15-9-10-19-18(12-15)24-22(27)17-8-4-6-14(2)20(17)28-19/h4,6,8-10,12,16H,3,5,7,11,13H2,1-2H3,(H,23,26)(H,24,27)/t16-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 TUAFUWGZCFIOSV-MRXNPFEDSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 395.16674822 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H25N3O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 395.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN1CCCC1CNC(=O)C2=CC3=C(C=C2)SC4=C(C=CC=C4C(=O)N3)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN1CCC[C@@H]1CNC(=O)C2=CC3=C(C=C2)SC4=C(C=CC=C4C(=O)N3)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 86.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 395.16674822 28 1 1 0 0 0 0 0 1 -1