71055351 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 16 9 9 9 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 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 5 6 7 7 7 8 8 8 9 9 10 10 11 11 12 13 14 14 15 15 16 16 17 17 18 19 19 20 20 22 22 22 23 23 23 24 24 25 25 26 26 27 28 28 29 29 12 13 30 30 30 21 31 9 10 32 21 22 42 11 16 12 14 13 19 17 20 15 33 18 21 24 25 18 34 35 26 36 27 39 23 37 38 30 40 41 28 43 29 44 27 45 46 31 47 31 48 1 1 1 1 1 2 2 1 1 1 1 1 1 1 2 2 1 1 2 1 2 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 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 10.172 2 2.656 3.2529 6.1159 12.4076 9.6721 5.599 10.6721 9.0486 11.2955 9.2711 11.073 8.0581 7.2891 11.106 8.5185 7.5208 12.2861 11.8256 6.3346 4.6445 3.9088 10.5426 12.1032 13.0551 12.8233 10.9765 12.5371 2.9544 11.9737 9.4031 7.9271 8.6635 7.068 12.417 4.9295 4.1518 11.6806 3.6239 4.4016 5.7346 9.9244 12.4524 13.6468 13.2761 10.6273 13.1553 -2.7047 -1.837 -3.0898 -1.181 -0.4018 3.0898 -0.514 -2.055 -0.514 -1.2958 -1.2959 -2.2708 -2.2708 -0.9735 -1.6761 0.3869 -2.9909 -2.6916 -0.9735 -2.991 -1.3776 -1.7565 -2.4339 1.2132 0.4617 -1.6761 -2.6916 2.1142 1.3626 -2.1354 2.1889 0.0446 -0.3675 -3.5938 -3.115 -0.3675 -1.2059 -1.3803 -3.5938 -2.9845 -2.8101 -2.6599 1.1669 -0.0506 -1.4911 -3.1151 2.6264 1.409 8 8 8 8 8 8 8 8 8 8 8 8 10 10 11 11 12 13 14 15 17 19 20 26 12 14 13 19 17 20 15 18 18 26 27 27 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 787 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 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 00000371E07B3180400000000000000000000000000000000000306080000580000000014000001F04100000000C0CC1D81430C182C000088802A5525000820000250A1008889D0864C8082032E09591842108609600E8C9871C88008E10000040000401002000008000080200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-(4-oxocyclohexa-2,5-dien-1-ylidene)-N-(3,3,3-trifluoropropyl)-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-(4-oxo-1-cyclohexa-2,5-dienylidene)-N-(3,3,3-trifluoropropyl)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-(4-oxocyclohexa-2,5-dien-1-ylidene)-<I>N</I>-(3,3,3-trifluoropropyl)-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-(4-oxocyclohexa-2,5-dien-1-ylidene)-N-(3,3,3-trifluoropropyl)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-(4-oxidanylidenecyclohexa-2,5-dien-1-ylidene)-N-[3,3,3-tris(fluoranyl)propyl]-5H-benzo[b][1,4]benzothiazepine-3-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-(4-ketocyclohexa-2,5-dien-1-ylidene)-N-(3,3,3-trifluoropropyl)-5H-benzo[b][1,4]benzothiazepine-3-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H17F3N2O2S/c24-23(25,26)11-12-27-22(30)15-7-10-20-18(13-15)28-21(14-5-8-16(29)9-6-14)17-3-1-2-4-19(17)31-20/h1-10,13,28H,11-12H2,(H,27,30) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 QJEMICCMFOZMEG-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 442.09628345 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H17F3N2O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 442.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C2C(=C1)C(=C3C=CC(=O)C=C3)NC4=C(S2)C=CC(=C4)C(=O)NCCC(F)(F)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C2C(=C1)C(=C3C=CC(=O)C=C3)NC4=C(S2)C=CC(=C4)C(=O)NCCC(F)(F)F 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 2021.05.07 442.09628345 31 0 0 0 0 0 0 0 1 -1