71055419 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 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 2 3 4 5 6 7 8 8 8 9 9 9 10 10 11 11 12 12 13 14 15 15 16 16 17 17 18 18 19 20 20 21 21 23 23 23 24 24 24 25 26 26 27 27 28 29 29 30 30 13 14 25 31 31 31 22 32 10 11 33 22 23 43 12 16 13 15 14 20 18 21 17 34 25 26 19 22 19 35 36 27 37 28 38 24 39 40 31 41 42 29 30 44 28 45 46 32 47 32 48 1 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 2 1 2 1 1 1 1 1 1 10 8 12 16 25 26 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 46 47 48 10.172 12.6665 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 11.106 7.2891 8.5185 7.5208 12.2861 11.8256 6.3346 4.6445 3.9088 12.1032 10.5426 13.0551 12.8233 12.5371 10.9765 2.9544 11.9737 9.4031 7.9271 8.6635 7.068 12.417 11.6806 4.9295 4.1518 3.6239 4.4016 5.7346 9.9244 13.6468 13.2761 13.1553 10.6273 -2.7047 -0.3646 -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 0.3869 -1.6761 -2.9909 -2.6916 -0.9735 -2.991 -1.3776 -1.7565 -2.4339 0.4617 1.2132 -1.6761 -2.6916 1.3626 2.1142 -2.1354 2.1889 0.0446 -0.3675 -3.5938 -3.115 -0.3675 -3.5938 -1.2059 -1.3803 -2.9845 -2.8101 -2.6599 1.1669 -1.4911 -3.1151 1.409 2.6264 1 8 8 8 8 8 8 8 8 8 8 8 8 10 11 11 12 12 13 14 15 17 18 20 21 27 16 13 15 14 20 18 21 17 19 19 27 28 28 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 851 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 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 00000371E07B31C0400000000000000000000000000000000000306080000580000000014000001F04100000000C0CC1D81430C182C000088802A5525000820000250A1008889D0864C8082032E09591842108609600E8C9871C88008E10000040000401002000008000080200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-(2-fluoro-4-oxo-cyclohexa-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-(2-fluoro-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-(2-fluoro-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-(2-fluoro-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-(2-fluoranyl-4-oxidanylidene-cyclohexa-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-(2-fluoro-4-keto-cyclohexa-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/C23H16F4N2O2S/c24-17-12-14(30)6-7-15(17)21-16-3-1-2-4-19(16)32-20-8-5-13(11-18(20)29-21)22(31)28-10-9-23(25,26)27/h1-8,11-12,29H,9-10H2,(H,28,31) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 UMGVWWDSMBTTDM-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 460.08686158 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H16F4N2O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 460.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C2C(=C1)C(=C3C=CC(=O)C=C3F)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=C3F)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 2021.05.07 460.08686158 32 0 0 0 1 0 1 0 1 -1