71486672 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 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 4 5 6 6 6 7 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 16 16 17 18 18 20 20 21 22 22 22 23 23 24 24 25 25 26 26 27 27 28 2 3 8 9 15 19 10 15 31 19 22 39 10 12 11 16 13 15 18 17 29 14 30 17 19 20 32 33 21 34 21 35 36 23 37 38 24 25 26 40 27 41 28 42 28 43 44 2 2 1 1 2 2 1 1 1 1 1 1 2 1 1 2 1 1 2 2 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 2 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 9.9533 9.5194 10.3872 10.8872 5.8971 9.4533 5.3802 9.0523 10.8543 8.8298 11.0768 8.2998 7.8393 7.0703 10.4533 11.6068 7.3021 12.0673 6.1159 12.6045 12.8363 4.4258 3.6901 3.9088 2.7357 3.1732 2 2.2188 8.4447 7.7084 9.1843 11.4619 6.8492 12.1983 13.0574 13.4281 4.7108 3.933 5.5158 4.5006 2.6 3.3088 1.4083 1.7626 -0.8546 -1.7556 -1.7556 2.237 1.4482 1.336 -0.205 -0.4208 -0.4208 0.5542 0.5542 -1.1409 0.8765 0.1739 1.336 -1.1409 -0.8416 0.8765 0.4724 -0.8416 0.1739 0.0935 -0.5838 -1.5596 -0.2854 -2.237 -0.9627 -1.9385 -1.7438 1.4825 1.8946 -1.7438 -1.265 1.4825 -1.2651 0.3589 0.6441 0.4698 -0.8099 -1.7447 0.3196 -2.8419 -0.7777 -2.3585 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 11 12 13 14 16 18 20 23 23 24 25 26 27 10 12 11 16 13 18 17 14 17 20 21 21 24 25 26 27 28 28 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 696 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B38004000000000000000000000000000000000003060C0000580000000015000001E04100000000C08C1D80430C182C0000A880225525070C20000250A1008889D0864C8082032E09591842108609600E8C9871C88008E10000040000401002000008000080200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-benzyl-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6,11,11-trioxo-N-(phenylmethyl)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-benzyl-6,11,11-trioxo-5<I>H</I>-benzo[b][1,4]benzothiazepine-3-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-benzyl-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6,11,11-tris(oxidanylidene)-N-(phenylmethyl)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-benzyl-6,11,11-triketo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C21H16N2O4S/c24-20(22-13-14-6-2-1-3-7-14)15-10-11-19-17(12-15)23-21(25)16-8-4-5-9-18(16)28(19,26)27/h1-12H,13H2,(H,22,24)(H,23,25) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 DLEOZQZMJVGFQA-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 392.08307817 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C21H16N2O4S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 392.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)CNC(=O)C2=CC3=C(C=C2)S(=O)(=O)C4=CC=CC=C4C(=O)N3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)CNC(=O)C2=CC3=C(C=C2)S(=O)(=O)C4=CC=CC=C4C(=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 2021.10.14 392.08307817 28 0 0 0 0 0 0 0 1 -1