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73 32 74 38 75 39 76 38 39 37 42 77 78 81 82 41 79 80 45 83 84 85 86 46 87 88 89 90 91 92 93 48 96 97 49 94 95 50 98 99 100 101 102 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 2 1 2 1 2 1 1 1 1 1 2 1 2 1 1 2 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 1 1 1 1 1 1 4 37 35 -1 2 1 17 15 25 18 16 60 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 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 12.6131 8.6131 5.6743 13.1131 4.2267 4.5 8.6131 14.7009 15.652 3.5 4.8827 3 5.8066 4.8827 6.7304 5.8066 7.1131 6.7304 2 3.5 4.0466 5.9584 5.137 4.1746 8.1131 5.2713 6.1966 4.4803 9.6131 6.331 4.6146 5.54 10.1131 10.1131 11.6131 14.1131 13.1131 11.1131 11.1131 14.3919 15.061 14.7009 15.652 4.8834 14.752 5.0177 4.361 3.57 3.7044 2.9134 2.9174 3.6077 4.8018 4.268 3.62 6.184 5.4291 7.3451 6.8114 7.1688 2 1.38 2 4.0369 3.81 2.9631 3.4766 6.5339 3.6813 8.3031 6.6871 3.9066 6.9047 4.1242 9.8031 9.8031 13.2208 12.5305 13.8445 14.0102 11.4231 11.4231 15.6085 15.4427 14.5093 16.1536 4.5949 4.2928 14.1624 14.5604 15.3417 5.3061 5.6083 3.2816 2.9795 4.6494 4.9516 3.9928 4.295 2.5341 2.423 3.2927 5.7762 4.0441 -2.0311 4.9101 -4.2457 4.9101 5.7762 5.8332 7.1422 4.9101 5.834 5.7762 6.2167 3.9862 5.834 3.6036 4.9101 3.9862 5.7762 6.6422 3.365 2.5731 1.9326 2.3312 4.9101 0.9417 0.5626 0.3299 5.7762 -0.4284 -0.6611 -1.0402 6.6422 4.9101 5.7762 6.6422 6.6422 6.6422 4.9101 4.8821 4.139 7.4512 6.1422 -2.643 3.1879 -3.6339 -5.2366 -5.8484 -6.8394 -7.4512 4.6981 4.2996 6.4487 5.9149 5.7762 6.7086 6.7086 5.9149 6.4487 3.5478 6.3961 5.7762 5.1562 6.3322 7.1791 6.9522 3.6088 2.3424 1.9557 6.3131 0.9419 0.5649 -0.6634 -1.0404 7.1791 4.3732 7.2528 6.8542 5.1732 4.3935 7.1791 4.3732 3.8479 4.6275 8.0408 5.7778 -2.0941 -2.8317 3.3795 2.5982 2.9963 -4.1827 -3.4452 -5.2996 -6.0372 -5.7855 -5.0479 -7.3882 -6.6507 -6.9608 -7.8305 -7.9416 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 8 8 9 9 14 14 16 21 22 23 26 26 27 28 29 29 30 31 33 34 35 35 36 37 36 43 42 43 16 21 22 24 23 24 27 28 30 31 33 34 32 32 38 39 38 39 42 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1060 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 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 17 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07FB8004000000000000000000000000001600000003060C000000010000001D400001E04100000000D0CE5DE06BFD797CC140AA80335777440C2882D313AB009D8193E7CC88D6E32E4B99B963828ECD413EAE9A798C1F00EA8040200000200005008040000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5E)-8-[4-(2-butoxyethoxy)phenyl]-1-isobutyl-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-3,4-dihydro-2H-1-benzazocine-5-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5E)-8-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-[(S)-(3-propyl-4-imidazolyl)methylsulfinyl]phenyl]-3,4-dihydro-2H-1-benzazocine-5-carboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5<I>E</I>)-8-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-<I>N</I>-[4-[(<I>S</I>)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-3,4-dihydro-2<I>H</I>-1-benzazocine-5-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5E)-8-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-3,4-dihydro-2H-1-benzazocine-5-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5E)-8-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-3,4-dihydro-2H-1-benzazocine-5-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5E)-8-[4-(2-butoxyethoxy)phenyl]-1-isobutyl-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-3,4-dihydro-2H-1-benzazocine-5-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C41H52N4O4S/c1-5-7-22-48-23-24-49-38-15-10-32(11-16-38)33-12-19-40-35(25-33)26-34(9-8-21-44(40)28-31(3)4)41(46)43-36-13-17-39(18-14-36)50(47)29-37-27-42-30-45(37)20-6-2/h10-19,25-27,30-31H,5-9,20-24,28-29H2,1-4H3,(H,43,46)/b34-26+/t50-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 PNDKCRDVVKJPKG-WHERJAGFSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 7.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 696.37092733 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C41H52N4O4S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 696.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCOCCOC1=CC=C(C=C1)C2=CC3=C(C=C2)N(CCCC(=C3)C(=O)NC4=CC=C(C=C4)S(=O)CC5=CN=CN5CCC)CC(C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCOCCOC1=CC=C(C=C1)C2=CC/3=C(C=C2)N(CCC/C(=C3)/C(=O)NC4=CC=C(C=C4)[S@@](=O)CC5=CN=CN5CCC)CC(C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 105 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 696.37092733 50 1 1 0 1 1 0 0 1 -1