20885131 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 16 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 6 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 8 8 9 9 9 10 11 11 11 13 14 14 15 16 16 16 17 18 18 19 19 21 21 22 22 23 23 24 24 25 26 26 27 10 17 12 20 6 12 29 8 20 36 7 11 28 18 19 10 13 12 13 14 15 30 31 32 33 15 34 35 17 20 21 22 23 37 24 38 26 39 27 40 25 41 25 42 43 27 44 45 1 1 2 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 2 1 1 2 1 1 1 1 1 2 1 1 1 1 2 1 1 6 4 7 11 28 3 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 9.9533 5.8971 10.8872 5.3802 9.4533 4.4258 3.6901 8.8298 7.0703 9.0523 4.207 6.1159 7.8393 7.3021 8.2998 11.0768 10.8543 3.9088 2.7357 10.4533 12.0673 11.6068 3.1732 2 2.2188 12.8363 12.6045 4.5614 5.5158 4.812 4.0714 3.602 7.7084 6.8492 8.4447 9.1843 4.5006 2.6 12.1983 11.4619 3.3088 1.4083 1.7626 13.4281 13.0574 -0.8546 1.4482 2.237 -0.205 1.336 0.0935 -0.5838 0.5542 0.1739 -0.4208 1.0693 0.4724 0.8765 -0.8416 -1.1409 0.5542 -0.4208 -1.5596 -0.2854 1.336 0.8765 -1.1409 -2.237 -0.9627 -1.9385 0.1739 -0.8416 -0.5115 -0.8099 1.2049 1.6743 0.9336 1.4825 -1.265 -1.7438 1.8946 -1.7447 0.3196 1.4825 -1.7438 -2.8419 -0.7777 -2.3585 0.3589 -1.2651 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 7 7 8 8 9 9 10 14 16 16 17 18 19 21 22 23 24 26 11 18 19 10 13 13 14 15 15 17 21 22 23 24 26 27 25 25 27 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 548 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B30004000000000000000000000000000000000003060C0000580000000015000001E04100000000C28C1D80432C182C00008880225525000820000250A1008889D0864C8082032E09591842108609600E8C9871C88808E10000040000401002000008000080200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-oxo-N-(1-phenylethyl)-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 6-oxo-N-(1-phenylethyl)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-oxo-<I>N</I>-(1-phenylethyl)-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 6-oxo-N-(1-phenylethyl)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-oxidanylidene-N-(1-phenylethyl)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-keto-N-(1-phenylethyl)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H18N2O2S/c1-14(15-7-3-2-4-8-15)23-21(25)16-11-12-20-18(13-16)24-22(26)17-9-5-6-10-19(17)27-20/h2-14H,1H3,(H,23,25)(H,24,26) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 JZGKVOSHJMOQSM-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 374.10889899 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H18N2O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 374.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C1=CC=CC=C1)NC(=O)C2=CC3=C(C=C2)SC4=CC=CC=C4C(=O)N3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C1=CC=CC=C1)NC(=O)C2=CC3=C(C=C2)SC4=CC=CC=C4C(=O)N3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 83.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 374.10889899 27 1 0 1 0 0 0 0 1 -1