4668744 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 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 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 10 11 11 12 12 12 13 13 13 14 15 15 16 16 17 18 19 19 20 21 21 21 23 24 24 24 25 25 26 26 27 27 28 18 23 14 22 7 8 9 29 11 14 46 16 22 24 10 30 31 12 32 33 13 34 35 11 36 37 38 39 40 41 42 43 44 45 15 17 19 17 18 47 20 20 48 49 22 23 25 26 50 51 52 27 53 28 54 28 55 56 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 1 2 1 1 2 1 1 2 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 11.6434 7.5872 12.5773 3.6901 7.0703 11.1434 4.4258 2.9544 3.0128 5.3802 6.1159 2 3.3112 7.806 8.7604 10.5199 9.5294 10.7424 8.9922 9.9899 12.7669 12.1434 12.5444 10.7095 13.7574 13.2969 14.5264 14.2946 4.11 4.7108 3.933 2.6694 3.4472 2.4621 2.6365 5.0952 5.873 6.4008 5.6231 2.185 1.4083 1.815 3.903 3.4962 2.7195 7.2059 9.3985 8.5393 10.1348 11.2681 10.4405 10.1509 13.8884 13.152 15.1182 14.7475 -1.1531 1.1497 1.9385 -1.2612 -0.5034 1.0376 -0.5839 -1.9385 -0.5255 -0.8823 -0.205 -1.6401 0.4289 0.1739 -0.1245 0.2557 0.5781 -0.7192 -1.14 -1.4394 0.2557 1.0375 -0.7192 1.9385 0.578 -1.4394 -0.1246 -1.1401 -1.7173 -0.0332 -0.2076 -2.4892 -2.3148 -0.2405 -1.0183 -1.4329 -1.2586 0.3457 0.1713 -1.0483 -1.455 -2.2318 0.2439 1.0207 0.6139 -1.1084 1.1841 -1.5635 -2.0422 2.2075 2.4971 1.6695 1.184 -2.0422 0.0605 -1.5635 8 8 8 8 8 8 8 8 8 8 8 8 15 15 16 16 18 19 21 21 23 25 26 27 17 19 17 18 20 20 23 25 26 27 28 28 1 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 540 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B3000400000000000000000000000000000000000306000000580000000014000001E04100000000C08C1D80432C183C00008880225525000820000250A1008889D0864C8082032E0D591842108609600E8C9871C88008E10000040000401002000008000080200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 diethyl-[3-[(5-methyl-6-oxo-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]propyl]ammonium IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 diethyl-[3-[[(5-methyl-6-oxo-3-benzo[b][1,4]benzothiazepinyl)-oxomethyl]amino]propyl]ammonium IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 diethyl-[3-[(5-methyl-6-oxobenzo[b][1,4]benzothiazepine-3-carbonyl)amino]propyl]azanium IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 diethyl-[3-[(5-methyl-6-oxobenzo[b][1,4]benzothiazepine-3-carbonyl)amino]propyl]azanium IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 diethyl-[3-[(5-methyl-6-oxidanylidene-benzo[b][1,4]benzothiazepin-3-yl)carbonylamino]propyl]azanium IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 diethyl-[3-[(6-keto-5-methyl-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]propyl]ammonium InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H27N3O2S/c1-4-25(5-2)14-8-13-23-21(26)16-11-12-20-18(15-16)24(3)22(27)17-9-6-7-10-19(17)28-20/h6-7,9-12,15H,4-5,8,13-14H2,1-3H3,(H,23,26)/p+1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 UFHJAWUBQXUWIY-UHFFFAOYSA-O 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 2021.05.07 398.19022332 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H28N3O2S+ Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 398.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC[NH+](CC)CCCNC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3C(=O)N2C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC[NH+](CC)CCCNC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3C(=O)N2C 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 2021.05.07 398.19022332 28 0 0 0 0 0 0 0 1 -1