115208 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 8 7 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 1 1 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 13 13 14 14 15 15 16 16 17 17 18 19 20 21 21 22 22 23 23 24 24 25 26 26 27 28 27 28 20 19 7 10 13 8 12 9 19 38 8 9 29 30 31 32 33 11 14 12 15 16 34 35 36 17 37 18 39 20 21 18 40 41 22 23 24 42 26 27 25 43 25 44 45 28 46 47 48 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 2 1 1 1 2 1 1 1 2 1 1 2 1 1 2 1 1 1 7 4 8 9 29 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 2.149 9.7069 4.9504 7.7957 6.8208 5.2085 6.8208 6.3869 6.1973 8.5776 8.5776 7.7957 8.0183 9.4715 9.4715 8.0183 10.3776 10.3776 4.585 8.9738 7.2852 3.5962 9.1964 7.5077 8.4633 2.8944 3.1355 2 7.0256 5.9022 5.9022 5.9999 6.7418 7.4138 8.1562 8.6227 9.4644 4.982 9.4644 10.9133 10.9133 6.6928 9.7888 7.0532 8.6013 2.9959 3.4129 1.4497 -1.8437 1.3121 -3.6474 -1.5244 0.5001 -1.9347 -1.3019 -0.4009 -2.0837 -0.9009 0.0991 0.7226 -2.4993 -1.4356 0.6338 1.6975 -0.9217 0.1199 -2.7165 1.9923 2.3777 -2.5674 2.9672 3.3526 3.6474 -3.2798 -1.6799 -2.8325 -1.8871 -0.0143 -0.7875 -2.6714 -2.3802 -2.6373 -3.1038 -2.3614 -2.0555 -1.3575 1.2537 -1.2338 0.432 2.1949 3.1499 3.7743 4.2518 -3.8914 -1.1254 -3.1181 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 7 10 10 11 14 15 16 16 17 20 21 22 22 23 24 26 27 28 9 11 14 15 17 18 20 21 18 23 24 26 27 25 25 28 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 586 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 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 00000371E07B210040000000000000000000000000012000000030600000040000000001D000001F04100000000C28C5D80CB2C183C00008AC0325725400830080250A104888992864D80860B2E0D591942108609600E8C9871080C00E00000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[[5-(2-fluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]methyl]thiophene-3-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[[5-(2-fluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]methyl]-3-thiophenecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-[[5-(2-fluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]methyl]thiophene-3-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[[5-(2-fluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]methyl]thiophene-3-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[[5-(2-fluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]methyl]thiophene-3-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[[5-(2-fluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]methyl]thiophene-3-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C22H20FN3OS/c1-26-16(13-25-22(27)15-10-11-28-14-15)12-24-21(17-6-2-4-8-19(17)23)18-7-3-5-9-20(18)26/h2-11,14,16H,12-13H2,1H3,(H,25,27) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 NPGABYHTDVGGJK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 393.13111161 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C22H20FN3OS Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 393.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1C(CN=C(C2=CC=CC=C21)C3=CC=CC=C3F)CNC(=O)C4=CSC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1C(CN=C(C2=CC=CC=C21)C3=CC=CC=C3F)CNC(=O)C4=CSC=C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 72.9 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 393.13111161 28 1 0 1 0 0 0 0 1 -1