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1 2 1 2 1 1 1 34 26 65 35 29 66 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 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 14.6789 3.808 18.9914 9.3967 2.8944 4.7215 16.4224 7.1983 5.616 12.9816 12.9932 13.8993 4.2147 5.2092 3.4013 12.0993 10.3672 11.2332 12.0993 9.5012 12.9932 3.989 2.4067 10.3672 11.2332 8.4185 8.5876 13.8418 6.6105 3.5823 2 7.9185 2.5878 8.0118 7.0172 13.8303 14.7136 15.5622 13.8993 14.6904 15.5738 17.2941 18.1543 18.1428 19.0261 19.0029 19.8863 19.8747 4.258 3.6132 5.166 5.8108 11.2332 5.2516 4.6056 2.0423 9.8303 11.2332 12.4412 8.4587 3.9467 1.3834 7.3019 2.3356 8.3762 6.6528 13.2898 14.7207 14.435 16.1142 17.6981 16.9011 17.6023 19.0332 20.4267 20.408 -1.1163 -2.2321 -2.6663 1.9436 -1.8254 -2.6388 -0.1364 -1.005 -0.3005 1.9035 4.9727 3.4173 -1.3186 -1.214 -3.1457 3.4381 3.4381 2.9381 4.4381 2.9381 2.9034 -3.9547 -3.2502 4.4381 4.9381 1.7356 3.3448 1.3935 -0.196 -4.8682 -4.1637 2.6017 -4.9727 0.8221 0.7176 0.3936 1.8835 0.3736 4.4589 -0.1164 1.3735 0.3535 -0.1565 -1.1564 0.3335 -1.6664 -0.1765 -1.1764 -0.7001 -1.1686 -1.8325 -1.364 2.3181 0.2011 -3.8899 -2.7486 4.7481 5.5581 1.5997 3.9513 -5.3698 -4.2285 2.6665 -5.5392 0.3205 1.2192 0.0898 2.5034 4.771 1.6773 0.8238 0.833 -1.4602 0.9535 0.1273 -1.4926 8 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 8 8 8 8 8 8 8 8 4 4 11 11 12 12 15 15 16 16 16 17 17 19 20 22 23 24 26 27 28 28 30 31 34 36 37 38 38 43 43 44 45 46 47 20 26 19 39 21 39 22 23 18 19 21 18 24 25 27 30 31 25 32 32 36 37 33 33 35 40 41 40 41 44 45 46 47 48 48 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1170 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 12 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07FB9004400000000000000000000000001200000003C60C1820000000000B1FC00001F06100000000C0EE5DE2EB5F7F6C8144AA803A7737470C28829352FF009D8B93E6FD88C2EF3E5FFDB863D28ECD613E8E9A7B8D9F39E08400200020208001080040004041000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2-(benzenesulfonyl)ethyl]-3-[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-2-furyl]prop-2-enamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2-(benzenesulfonyl)ethyl]-3-[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-quinazolinyl]-2-furanyl]-2-propenamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-[2-(benzenesulfonyl)ethyl]-3-[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]prop-2-enamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2-(benzenesulfonyl)ethyl]-3-[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]prop-2-enamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[5-[4-[[3-chloranyl-4-[(3-fluorophenyl)methoxy]phenyl]amino]quinazolin-6-yl]furan-2-yl]-N-[2-(phenylsulfonyl)ethyl]prop-2-enamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(2-besylethyl)-3-[5-[4-[3-chloro-4-(3-fluorobenzyl)oxy-anilino]quinazolin-6-yl]-2-furyl]acrylamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C36H28ClFN4O5S/c37-31-21-27(10-14-34(31)46-22-24-5-4-6-26(38)19-24)42-36-30-20-25(9-13-32(30)40-23-41-36)33-15-11-28(47-33)12-16-35(43)39-17-18-48(44,45)29-7-2-1-3-8-29/h1-16,19-21,23H,17-18,22H2,(H,39,43)(H,40,41,42) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 WJLXHPSTXALMSM-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 682.1452970 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C36H28ClFN4O5S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 683.1 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)S(=O)(=O)CCNC(=O)C=CC2=CC=C(O2)C3=CC4=C(C=C3)N=CN=C4NC5=CC(=C(C=C5)OCC6=CC(=CC=C6)F)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)S(=O)(=O)CCNC(=O)C=CC2=CC=C(O2)C3=CC4=C(C=C3)N=CN=C4NC5=CC(=C(C=C5)OCC6=CC(=CC=C6)F)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 132 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 682.1452970 48 0 0 0 1 0 1 0 1 -1