56643214 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 16 9 9 9 8 8 8 8 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 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 2 3 4 5 5 6 6 7 8 8 9 10 10 10 11 11 12 12 13 13 13 14 14 14 16 17 18 18 19 19 20 20 21 21 21 22 22 23 24 25 25 26 26 26 27 28 29 29 30 30 31 33 33 33 34 34 34 35 16 28 35 35 35 24 30 32 33 32 36 58 36 13 15 21 15 27 17 27 16 37 38 15 17 18 20 22 19 39 23 24 25 26 40 41 42 23 43 44 29 28 45 46 47 48 49 50 31 51 31 32 52 34 53 54 55 56 57 36 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 2 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 2 1 1 2 2 1 1 1 1 1 1 1 1 2 1 1 1 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 53 54 55 56 57 58 8.0151 4.0222 4.3882 5.3882 4.3973 2.0179 3.6002 6.6203 5.7543 7.9822 8.8999 7.9938 8.8424 7.0999 7.9938 8.8309 7.0999 6.2338 5.3678 9.633 7.1105 6.2338 5.3678 4.5018 9.313 10.5876 8.8999 8.3131 3.5882 3.4191 2.9191 3.0124 1.6111 0.6166 4.8882 5.7543 9.4517 9.0612 6.2338 6.8067 6.57 7.4143 6.2338 4.8309 9.6716 10.7724 11.1794 10.4028 9.4356 7.9429 3.4594 2.3025 1.5679 2.2127 0.5518 0 0.6814 7.1572 1.4719 9.5918 10.9578 9.2258 3.6003 2.3743 1.6698 10.0918 11.5918 3.5602 5.074 6.6295 3.0502 5.0948 4.5601 2.0503 6.0948 4.5948 5.0948 1.4532 3.0702 6.5948 6.0948 4.5948 0.5058 1.7512 6.1156 0.5173 5.0015 3.3924 4.2584 2.4788 1.4608 1.3562 10.0918 10.5918 2.9355 3.6303 3.9748 3.6107 2.7665 2.5298 7.2148 6.4048 0 1.1594 1.936 2.343 6.4277 0.02 5.608 4.3232 0.8423 1.3108 1.9728 1.2914 0.7396 10.4018 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 5 5 11 11 12 12 14 14 14 16 17 18 19 20 22 24 25 29 30 16 28 24 30 15 27 17 27 15 17 18 20 22 19 23 25 23 29 28 31 31 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 649 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 12 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B39804000000000000000000000000001224000003C4000000000000000B1FE00001F04000800000C0CE5DE16B7FDF7081648AC03A6F36C028388A9352AB049D8397E6CD88D2EB2E4FDDF863D28ECC013EAE9A798FFFFFE08000200000200001000040000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 5-[4-[methyl-[(3-methyl-2-thienyl)methyl]amino]quinazolin-6-yl]furan-2-carboxylate;2,2,2-trifluoroacetic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[4-[methyl-[(3-methyl-2-thiophenyl)methyl]amino]-6-quinazolinyl]-2-furancarboxylic acid ethyl ester;2,2,2-trifluoroacetic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 5-[4-[methyl-[(3-methylthiophen-2-yl)methyl]amino]quinazolin-6-yl]furan-2-carboxylate;2,2,2-trifluoroacetic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 5-[4-[methyl-[(3-methylthiophen-2-yl)methyl]amino]quinazolin-6-yl]furan-2-carboxylate;2,2,2-trifluoroacetic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 5-[4-[methyl-[(3-methylthiophen-2-yl)methyl]amino]quinazolin-6-yl]furan-2-carboxylate;2,2,2-tris(fluoranyl)ethanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[4-[methyl-[(3-methyl-2-thienyl)methyl]amino]quinazolin-6-yl]furan-2-carboxylic acid ethyl ester;2,2,2-trifluoroacetic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H21N3O3S.C2HF3O2/c1-4-27-22(26)19-8-7-18(28-19)15-5-6-17-16(11-15)21(24-13-23-17)25(3)12-20-14(2)9-10-29-20;3-2(4,5)1(6)7/h5-11,13H,4,12H2,1-3H3;(H,6,7) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 AJKGNEOPPWOCJW-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 521.12322647 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C24H22F3N3O5S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 521.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC(=O)C1=CC=C(O1)C2=CC3=C(C=C2)N=CN=C3N(C)CC4=C(C=CS4)C.C(=O)(C(F)(F)F)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC(=O)C1=CC=C(O1)C2=CC3=C(C=C2)N=CN=C3N(C)CC4=C(C=CS4)C.C(=O)(C(F)(F)F)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 134 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 521.12322647 36 0 0 0 0 0 0 0 2 -1