24981791 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 16 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 2 3 3 4 5 5 5 6 6 6 7 7 8 8 9 9 9 9 10 10 10 11 11 11 12 12 13 13 15 16 16 17 17 19 20 20 21 21 21 22 23 23 23 24 24 25 25 26 26 27 27 29 30 30 30 31 31 31 18 19 14 28 30 28 12 13 15 14 20 41 15 22 18 22 10 11 14 32 12 33 34 13 35 36 37 38 39 40 16 17 18 19 21 23 24 25 42 43 44 45 46 47 48 26 28 27 49 29 50 29 51 52 31 53 54 55 56 57 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 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 2 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 9.0084 8.0622 3.732 4.5981 7.1962 6.3301 6.3301 7.1962 7.1962 8.0622 6.3301 8.0622 6.3301 7.1962 7.1962 8.0622 9.0084 8.0622 9.592 6.3301 9.3191 6.3301 10.592 5.4641 7.1962 5.4641 7.1962 4.5981 6.3301 2.866 2 6.6592 8.6728 8.2742 6.1181 5.7196 8.2742 8.6728 5.7196 6.1181 5.7932 9.9084 9.5117 8.7297 5.7932 10.592 11.212 10.592 7.7331 4.9272 7.7331 6.3301 2.4675 3.2646 2.31 1.4631 1.69 -4.5547 1.75 3.25 1.75 -1.75 1.75 -3.25 -4.75 0.25 -0.25 -0.25 -1.25 -1.25 1.25 -2.75 -3.25 -2.9453 -4.25 -3.75 2.75 -1.9948 -4.25 -3.75 3.25 3.25 4.25 4.25 2.75 4.75 2.75 3.25 0.56 -0.3577 0.3326 0.3326 -0.3577 -1.8326 -1.1423 -1.1423 -1.8326 1.44 -2.1874 -1.4054 -1.8021 -4.56 -4.37 -3.75 -3.13 2.94 4.56 4.56 5.37 2.275 2.275 3.7869 3.56 2.7131 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 7 7 8 8 15 16 16 17 20 20 24 25 26 27 18 19 15 22 18 22 16 17 18 19 24 25 26 27 29 29 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 642 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB0004000000000000000000000000001200000003C588000000000005801FC00001E04100000000D08E1DA0637F9D7C81408AC0227F37C0083D0A9750AB809D831286CD8882E3AE0FDD986358C6ED403E8E9E79CC8208E80000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 2-[[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[[1-(5,6-dimethyl-4-thieno[2,3-d]pyrimidinyl)-4-piperidinyl]-oxomethyl]amino]benzoic acid ethyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 2-[[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 2-[[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 2-[[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbonylamino]benzoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)isonipecotoyl]amino]benzoic acid ethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H26N4O3S/c1-4-30-23(29)17-7-5-6-8-18(17)26-21(28)16-9-11-27(12-10-16)20-19-14(2)15(3)31-22(19)25-13-24-20/h5-8,13,16H,4,9-12H2,1-3H3,(H,26,28) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 NRZABGWKKXEOFK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 438.17256188 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H26N4O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 438.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC(=O)C1=CC=CC=C1NC(=O)C2CCN(CC2)C3=C4C(=C(SC4=NC=N3)C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC(=O)C1=CC=CC=C1NC(=O)C2CCN(CC2)C3=C4C(=C(SC4=NC=N3)C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 113 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 438.17256188 31 0 0 0 0 0 0 0 1 -1