24671651 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 17 16 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 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 15 17 18 18 19 19 20 21 22 22 23 23 24 25 25 26 26 27 27 28 28 30 30 30 17 16 20 29 30 8 9 12 10 11 13 12 21 16 21 10 31 32 11 33 34 35 36 37 38 14 17 18 15 16 19 20 22 23 39 25 26 40 41 24 42 24 43 44 27 45 28 46 29 47 29 48 49 50 51 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 1 2 2 1 1 2 1 1 1 1 1 2 1 1 1 1 2 1 2 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 2 7.3122 10.2895 5 4 4.634 5.5 5.5 4 5 3.5 5.5 3.5 6.366 7.3122 6.366 2.5 4 8.0566 7.8958 4.634 2 3.5 2.5 7.8503 9.0071 8.5946 9.7514 9.5452 11.24 5.975 5.975 3.4174 4.1077 5.5826 4.8923 3.025 3.025 4.62 8.5158 4.097 1.38 3.81 2.19 7.261 9.1349 8.4668 10.3407 11.0474 11.8293 11.4326 1 -3.4028 0.878 -0.7321 1 -2.0981 -3.5981 0.134 -0.7321 1 0.134 -1.5981 1.866 -2.0981 -1.7933 -3.0981 1.866 2.732 -1.1255 -2.5981 -3.0981 2.732 3.5981 3.5981 -0.147 -1.4362 0.5208 -0.7683 0.2102 0.5674 -0.2646 0.5325 -0.9441 -1.3426 1.212 1.6106 0.5325 -0.2646 2.732 -2.5981 -3.4081 2.732 4.135 4.135 0.0456 -2.0428 1.1275 -0.9609 -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 2 2 6 6 7 7 12 13 13 14 14 15 17 18 19 19 22 23 25 26 27 28 16 20 12 21 16 21 14 17 18 15 16 20 22 23 25 26 24 24 27 28 29 29 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 555 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BA0004400000000000000000000000001200000003C788100000000005801FC00001E06000000000C0EC5DA26B7F7D7081408A4022663640083D8A9712FB809D8302E6E988C6E22E5FBDBD4342C6CC013E8E82790C0F00EA0000000000000104000000000000020000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[4-(2-chlorophenyl)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-chlorophenyl)-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-chlorophenyl)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-chlorophenyl)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-chlorophenyl)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 4-[4-(2-chlorophenyl)piperazino]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C23H21ClN4OS/c1-29-17-8-6-16(7-9-17)18-14-30-23-21(18)22(25-15-26-23)28-12-10-27(11-13-28)20-5-3-2-4-19(20)24/h2-9,14-15H,10-13H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 CQVBKWSQOMDHSP-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 436.1124602 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C23H21ClN4OS Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 437.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC=C(C=C1)C2=CSC3=NC=NC(=C23)N4CCN(CC4)C5=CC=CC=C5Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC=C(C=C1)C2=CSC3=NC=NC(=C23)N4CCN(CC4)C5=CC=CC=C5Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 69.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 436.1124602 30 0 0 0 0 0 0 0 1 -1