4668747 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 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 14 14 15 15 16 17 18 18 19 20 20 20 22 23 23 23 24 24 25 25 26 26 27 17 22 13 21 7 8 9 28 10 13 43 15 21 23 10 29 30 11 31 32 12 33 34 35 36 37 38 39 40 41 42 14 16 18 16 17 44 19 19 45 46 21 22 24 25 47 48 49 26 50 27 51 27 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 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 10.9077 6.8516 11.8416 3.6901 6.3346 10.4077 4.6445 2.7357 3.3917 5.3802 2 4.069 7.0703 8.0247 9.7842 8.7937 10.0068 8.2565 9.2542 12.0312 11.4077 11.8087 9.9739 13.0217 12.5612 13.7907 13.5589 3.8751 4.3595 5.1373 3.0206 2.2429 2.841 3.0154 5.6652 4.8874 1.58 1.5439 2.42 3.6129 4.4889 4.5251 6.4703 8.6628 7.8036 9.3991 10.5325 9.7049 9.4153 13.1527 12.4163 14.3825 14.0118 -0.9854 1.3174 2.1062 -0.4161 -0.3357 1.2053 -0.7146 -0.1177 -1.3706 -0.0372 -0.795 -2.1062 0.3416 0.0432 0.4234 0.7458 -0.5515 -0.9723 -1.2717 0.4234 1.2053 -0.5515 2.1062 0.7458 -1.2717 0.0432 -0.9724 0.1756 -1.2652 -1.0909 0.4329 0.2586 -1.0856 -1.8633 0.5134 0.339 -0.3389 -1.215 -1.2512 -2.5262 -2.5624 -1.6863 -0.9407 1.3518 -1.3958 -1.8745 2.3752 2.6648 1.8372 1.3518 -1.8745 0.2282 -1.3958 8 8 8 8 8 8 8 8 8 8 8 8 14 14 15 15 17 18 20 20 22 24 25 26 16 18 16 17 19 19 22 24 25 26 27 27 1 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 526 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 00000371E07B3000400000000000000000000000000000000000306000000580000000014000001E04100000000C08C1D80432C183C00008880225525000820000250A1008889D0864C8086032E09591942108609600E8C9871C88008E10000040000401002000008000080200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 diethyl-[2-[(5-methyl-6-oxo-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]ethyl]ammonium IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 diethyl-[2-[[(5-methyl-6-oxo-3-benzo[b][1,4]benzothiazepinyl)-oxomethyl]amino]ethyl]ammonium IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 diethyl-[2-[(5-methyl-6-oxobenzo[b][1,4]benzothiazepine-3-carbonyl)amino]ethyl]azanium IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 diethyl-[2-[(5-methyl-6-oxobenzo[b][1,4]benzothiazepine-3-carbonyl)amino]ethyl]azanium IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 diethyl-[2-[(5-methyl-6-oxidanylidene-benzo[b][1,4]benzothiazepin-3-yl)carbonylamino]ethyl]azanium IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 diethyl-[2-[(6-keto-5-methyl-benzo[b][1,4]benzothiazepine-3-carbonyl)amino]ethyl]ammonium InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H25N3O2S/c1-4-24(5-2)13-12-22-20(25)15-10-11-19-17(14-15)23(3)21(26)16-8-6-7-9-18(16)27-19/h6-11,14H,4-5,12-13H2,1-3H3,(H,22,25)/p+1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 QEKMGJJECIBHDZ-UHFFFAOYSA-O Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 384.17457325 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H26N3O2S+ Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 384.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC[NH+](CC)CCNC(=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)CCNC(=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 2021.05.07 384.17457325 27 0 0 0 0 0 0 0 1 -1