11843834 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 16 9 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 1 1 1 1 1 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 10 10 11 12 12 13 13 14 14 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 24 25 25 27 27 27 12 13 26 5 7 8 9 10 14 6 28 29 9 11 12 30 31 13 32 33 16 11 15 34 35 36 37 38 19 20 17 18 39 40 41 21 42 22 43 24 44 25 45 23 46 23 47 27 26 48 26 49 50 51 52 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 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 49 50 51 52 6.4808 6.6132 7.2943 6.6132 7.701 7.1132 6.2998 7.8821 7.4223 5.8042 6.1132 5.893 7.4753 6.6132 4.8532 8.3733 4.6453 4.11 5.7472 7.4793 3.6942 3.159 2.9511 5.7472 7.4793 6.6132 2 8.1317 8.215 5.6982 6.343 8.3128 8.3961 5.7488 5.4623 5.379 8.0769 7.4321 8.1817 8.963 8.5649 5.106 4.2389 5.2103 8.0162 3.5653 2.6982 5.2103 8.0162 1.8084 1.4103 2.1916 4.5442 -4.5442 2.7172 -0.5442 1.8036 0.9946 2.8217 3.5262 0.0435 0.0435 0.9946 3.7352 4.4397 -1.5442 -0.2655 -0.2655 -1.2436 0.4037 -2.0442 -2.0442 -1.5526 0.0946 -0.8835 -3.0442 -3.0442 -3.5442 -1.1925 1.3576 2.1503 2.6717 2.2032 3.0802 3.8729 1.4962 4.1812 3.3885 4.5897 5.0582 -0.8551 -0.4571 0.3242 -1.6585 1.0101 -1.7342 -1.7342 -2.1591 0.5095 -3.3542 -3.3542 -0.6029 -1.3841 -1.7822 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 6 6 10 14 14 15 15 17 18 19 20 21 22 24 25 9 10 9 11 11 19 20 17 18 21 22 24 25 23 23 26 26 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 453 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B01004000000000000000000000000001600000003C608000000000000001D000001D04000000000C08C55E0CB2C0930C1008A003246244008280202102300898203864980820E2C0D191842008608000E8C8071080C00E40000000000000008000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[[1-(4-fluorophenyl)-2-methyl-5-(p-tolyl)pyrrol-3-yl]methyl]thiomorpholine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[[1-(4-fluorophenyl)-2-methyl-5-(4-methylphenyl)-3-pyrrolyl]methyl]thiomorpholine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[[1-(4-fluorophenyl)-2-methyl-5-(4-methylphenyl)pyrrol-3-yl]methyl]thiomorpholine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[[1-(4-fluorophenyl)-2-methyl-5-(4-methylphenyl)pyrrol-3-yl]methyl]thiomorpholine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[[1-(4-fluorophenyl)-2-methyl-5-(4-methylphenyl)pyrrol-3-yl]methyl]thiomorpholine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[[1-(4-fluorophenyl)-2-methyl-5-(p-tolyl)pyrrol-3-yl]methyl]thiomorpholine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C23H25FN2S/c1-17-3-5-19(6-4-17)23-15-20(16-25-11-13-27-14-12-25)18(2)26(23)22-9-7-21(24)8-10-22/h3-10,15H,11-14,16H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 LDRSOOWGHTVZPY-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 380.17224814 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C23H25FN2S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 380.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC=C(C=C1)C2=CC(=C(N2C3=CC=C(C=C3)F)C)CN4CCSCC4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC=C(C=C1)C2=CC(=C(N2C3=CC=C(C=C3)F)C)CN4CCSCC4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 33.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 380.17224814 27 0 0 0 0 0 0 0 1 -1