7848598 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 16 8 8 8 8 7 7 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 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 13 13 14 14 15 16 16 16 16 17 17 18 18 18 19 19 20 20 21 23 23 24 26 26 27 27 28 15 17 14 25 12 22 25 8 9 12 13 22 45 10 11 29 19 20 30 31 32 33 34 35 14 15 21 36 37 23 17 22 38 39 40 41 21 24 25 26 42 27 43 44 24 46 47 28 48 28 49 50 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 2 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 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 3.5984 7.9123 9.6482 2 7.0405 10.5084 3.5984 10.5046 11.3764 11.3687 9.6366 9.6443 4.3802 8.7764 4.3802 2.1896 2.6235 6.1803 12.2405 11.3802 5.2742 2.6235 5.2742 6.1803 7.0444 13.1084 12.2482 13.1123 9.9688 11.6807 11.9044 11.0566 9.9446 9.0985 9.3287 9.1731 8.376 1.7049 1.7049 2.019 2.6235 12.2381 10.8445 5.267 3.7364 5.267 6.716 13.6441 12.2506 13.6504 -1.8322 -0.1812 -1.1745 0.9741 1.3155 0.3288 0.4148 1.3288 -0.1678 1.8322 1.8255 -0.1745 -0.2087 0.3222 -1.2087 -0.7087 -1.6096 -0.1879 0.3355 -1.1678 0.326 0.1923 -1.7433 -1.2295 0.3155 -0.1611 -1.6645 -1.1611 1.0168 1.2964 2.1442 2.3679 2.3636 2.1334 1.2874 0.7986 0.7956 -0.3221 -1.0952 -1.7476 -2.2296 0.9555 -1.4799 0.946 1.0193 -2.3633 -1.5416 0.1509 -2.2845 -1.4691 8 8 8 8 8 8 8 8 8 8 8 8 9 9 13 13 15 18 18 19 20 23 26 27 19 20 15 21 23 21 24 26 27 24 28 28 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 577 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B3800400000000000000000000000000000000000306000000580000000014000001E04100000000C28E5D806B2C983C00408880225D25802820000250A1008881D486CC80A2632E0B59D87310864D601F8E987BCC8208E10000040000001002000008000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [2-(N-isopropylanilino)-2-oxo-ethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylic acid [2-oxo-2-(N-propan-2-ylanilino)ethyl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [2-oxo-2-(<I>N</I>-propan-2-ylanilino)ethyl] 4-oxo-3,5-dihydro-2<I>H</I>-1,5-benzothiazepine-7-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [2-oxo-2-(N-propan-2-ylanilino)ethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [2-oxidanylidene-2-[phenyl(propan-2-yl)amino]ethyl] 4-oxidanylidene-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-keto-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylic acid [2-(N-isopropylanilino)-2-keto-ethyl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C21H22N2O4S/c1-14(2)23(16-6-4-3-5-7-16)20(25)13-27-21(26)15-8-9-18-17(12-15)22-19(24)10-11-28-18/h3-9,12,14H,10-11,13H2,1-2H3,(H,22,24) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 LGIIPYSKJVXMSC-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 398.13002836 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C21H22N2O4S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 398.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)N(C1=CC=CC=C1)C(=O)COC(=O)C2=CC3=C(C=C2)SCCC(=O)N3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)N(C1=CC=CC=C1)C(=O)COC(=O)C2=CC3=C(C=C2)SCCC(=O)N3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 101 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 398.13002836 28 0 0 0 0 0 0 0 1 -1