24686235 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 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 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 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 13 13 14 14 15 16 16 17 17 19 19 20 20 21 22 22 23 24 25 25 26 26 27 27 27 28 28 29 29 31 31 31 32 32 32 18 21 15 27 30 32 8 9 12 10 11 13 12 23 18 23 10 33 34 11 35 36 37 38 39 40 14 15 17 16 18 19 20 21 22 41 24 42 25 26 43 24 44 45 46 28 47 29 48 31 49 50 30 51 30 52 53 54 55 56 57 58 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 2 1 1 1 1 2 1 1 2 1 1 1 1 1 2 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 8.8122 3.5 11.7895 6.5 5.5 6.134 7 7 5.5 6.5 5 7 5 7.866 4 8.8122 5.5 7.866 3.5 9.5566 9.3958 5 6.134 4 9.3503 10.5071 2.5 10.0946 11.2514 11.0451 2 12.74 7.475 7.475 4.9174 5.6077 7.0826 6.3923 4.525 4.525 6.12 2.88 10.0159 5.31 5.597 3.69 8.761 10.6349 1.9174 2.6077 9.9668 11.8407 2.5369 1.69 1.4631 12.5474 13.3293 12.9326 -3.4028 1 0.878 -0.7321 1 -2.0981 -3.5981 0.134 -0.7321 1 0.134 -1.5981 1.866 -2.0981 1.866 -1.7933 2.732 -3.0981 2.732 -1.1255 -2.5981 3.5981 -3.0981 3.5981 -0.147 -1.4362 1 0.5208 -0.7683 0.2102 1.866 0.5674 -0.2646 0.5325 -0.9441 -1.3426 1.212 1.6106 0.5325 -0.2646 2.732 2.732 -2.5981 4.135 -3.4081 4.135 0.0456 -2.0428 0.7879 0.3894 1.1275 -0.9609 2.176 2.403 1.556 -0.022 0.3748 1.1567 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 6 6 7 7 12 13 13 14 14 15 16 17 19 20 20 22 25 26 28 29 18 21 12 23 18 23 14 15 17 16 18 19 21 22 24 25 26 24 28 29 30 30 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 582 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 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB0004000000000000000000000000001200000003C788100000000005801FC00001E04000000000C0CE5DA06B7F7D7081408A4022663640083D8A9712AB809D8302F6C988E6E22E4F9DB973C2CECC013F8E82790C0F00EA0000000000010004000000000002000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[4-(2-ethoxyphenyl)piperazin-1-yl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[4-(2-ethoxyphenyl)-1-piperazinyl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[4-(2-ethoxyphenyl)piperazin-1-yl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[4-(2-ethoxyphenyl)piperazin-1-yl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[4-(2-ethoxyphenyl)piperazin-1-yl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-(4-methoxyphenyl)-4-(4-o-phenetylpiperazino)thieno[2,3-d]pyrimidine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C25H26N4O2S/c1-3-31-22-7-5-4-6-21(22)28-12-14-29(15-13-28)24-23-20(16-32-25(23)27-17-26-24)18-8-10-19(30-2)11-9-18/h4-11,16-17H,3,12-15H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ULTXJTNKVGFZMJ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 446.17764726 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C25H26N4O2S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 446.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC1=CC=CC=C1N2CCN(CC2)C3=C4C(=CSC4=NC=N3)C5=CC=C(C=C5)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC1=CC=CC=C1N2CCN(CC2)C3=C4C(=CSC4=NC=N3)C5=CC=C(C=C5)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 79 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 446.17764726 32 0 0 0 0 0 0 0 1 -1