60159800 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 16 8 8 8 8 8 8 7 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 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 2 2 3 4 4 5 6 6 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 19 19 19 20 20 21 22 22 23 23 25 26 27 27 27 28 28 28 31 31 31 32 32 32 33 33 33 34 34 34 24 26 14 20 18 29 31 29 30 32 30 12 13 18 15 16 21 21 25 24 25 15 35 36 16 37 38 17 18 39 40 41 42 43 19 44 45 20 46 47 48 49 22 23 24 26 27 28 29 50 51 52 30 53 54 33 55 56 34 57 58 59 60 61 62 63 64 1 1 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 14 2 17 18 39 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 7.2764 3.6845 6.3301 9.36 9.36 2.866 4.5981 5.4641 5.4641 4.5981 5.4641 4.5981 6.3301 4.5981 4.5981 6.3301 4.4936 5.4641 3.5154 3.0154 5.4641 6.3301 7.2764 6.3301 4.5981 7.86 7.587 3.732 8.86 3.732 10.36 2.866 10.86 2 4.386 3.9875 6.9407 6.5422 4.5656 3.9875 4.386 6.5422 6.9407 5.1136 4.5584 3.707 2.949 2.5138 2.6005 8.1763 7.7796 6.9977 3.52 3.1215 10.9426 10.2523 3.0781 3.4766 10.323 11.17 11.3969 1.69 1.4631 2.31 -2.1559 3.742 4.1488 -2.2172 -0.4852 -3.8512 -3.8512 2.6488 0.6488 -0.8512 -2.3512 2.1488 2.1488 4.1488 1.1488 1.1488 5.1433 3.6488 5.3512 4.4852 -0.3512 -0.8512 -0.5465 -1.8512 -1.8512 -1.3512 0.404 -2.3512 -1.3512 -3.3512 -2.2172 -4.8512 -3.0833 -5.3512 2.7314 2.0411 2.0411 2.7314 3.5296 1.2564 0.5662 0.5662 1.2564 5.1433 5.7599 5.9409 5.6034 4.8496 4.0244 0.2114 0.9934 0.5966 -1.7686 -2.4589 -2.0052 -1.6067 -5.4338 -4.7436 -3.3933 -3.6202 -2.7733 -4.8143 -5.6612 -5.8882 8 8 8 8 8 8 3 8 8 8 8 1 1 10 10 11 11 14 21 22 22 23 24 26 21 25 24 25 18 22 23 24 26 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 749 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 10 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB8004000000000000000000000000001224000002C580000000000005801F800001E04000000000C14E1DB0603B9D7081408AC0203F07C0283D0A96508B8019831784CD88A6E3AE0FCDD97150C6EC603F8E9269815020E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 2-(2-ethoxy-2-oxo-ethyl)-5-methyl-4-[4-(tetrahydrofuran-2-carbonyl)piperazin-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(2-ethoxy-2-oxoethyl)-5-methyl-4-[4-[oxo(2-oxolanyl)methyl]-1-piperazinyl]-6-thieno[2,3-d]pyrimidinecarboxylic acid ethyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 2-(2-ethoxy-2-oxoethyl)-5-methyl-4-[4-(oxolane-2-carbonyl)piperazin-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 2-(2-ethoxy-2-oxoethyl)-5-methyl-4-[4-(oxolane-2-carbonyl)piperazin-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 2-(2-ethoxy-2-oxidanylidene-ethyl)-5-methyl-4-[4-(oxolan-2-ylcarbonyl)piperazin-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(2-ethoxy-2-keto-ethyl)-5-methyl-4-[4-(tetrahydrofuran-2-carbonyl)piperazino]thieno[2,3-d]pyrimidine-6-carboxylic acid ethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H30N4O6S/c1-4-31-17(28)13-16-24-20(18-14(3)19(23(30)32-5-2)34-21(18)25-16)26-8-10-27(11-9-26)22(29)15-7-6-12-33-15/h15H,4-13H2,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 DWOZMYFLGYADLC-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 490.18860586 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H30N4O6S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 490.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC(=O)CC1=NC(=C2C(=C(SC2=N1)C(=O)OCC)C)N3CCN(CC3)C(=O)C4CCCO4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC(=O)CC1=NC(=C2C(=C(SC2=N1)C(=O)OCC)C)N3CCN(CC3)C(=O)C4CCCO4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 139 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 490.18860586 34 1 0 1 0 0 0 0 1 -1