49795630 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 16 16 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 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 5 6 6 6 7 7 8 8 8 9 9 10 11 11 14 15 16 16 17 17 18 18 18 19 19 20 20 21 21 22 22 22 23 24 25 26 27 27 27 28 28 28 9 11 15 24 13 23 27 25 28 12 13 18 10 12 12 17 30 10 13 14 14 15 29 16 20 22 19 21 31 32 33 23 34 24 35 26 36 37 38 39 25 40 26 41 42 43 44 45 46 47 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 2 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 6.4103 8.5817 4.5981 4.5981 2.866 3.732 4.5981 2.866 5.4641 5.4641 6.9939 3.732 4.5981 6.4103 7.9939 8.5817 2.866 2.866 3.732 9.5328 2 8.2727 3.732 9.5328 2.866 2 4.5981 2 6.6029 2.3291 2.556 2.3291 3.176 4.269 10.0344 1.4631 8.8624 8.0811 7.683 10.0344 1.4631 5.2181 4.5981 3.9781 2.31 1.4631 1.69 -2.5547 -2.559 -3.75 2.25 3.25 -2.25 -0.75 -0.75 -2.25 -1.25 -1.75 -1.25 -2.75 -0.9453 -1.75 -0.941 0.25 -2.75 0.75 -1.25 0.75 0.0101 1.75 -2.25 2.25 1.75 3.25 3.75 -0.3559 -1.06 -2.2131 -3.06 -3.2869 0.44 -0.8856 0.44 0.2017 0.5997 -0.1815 -2.6144 2.06 3.25 3.87 3.25 4.2869 4.06 3.2131 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 2 2 6 6 7 7 9 9 10 11 15 16 17 17 19 20 21 23 25 9 11 15 24 12 13 10 12 10 13 14 14 16 20 19 21 23 24 26 25 26 0 Compound Canonicalized 5 2010.09.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 620 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B300060000000000000000000000000012240000030400000000000004001F000001E04100000000C0C85D806B3C783C00408AC0225527400830881252A1049881D0EECC88D263AE4FD9B8431AE6ED31B6AE967B8D8C38E00400002000040000080000400008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(3,4-dimethoxyanilino)-3-methyl-6-(3-methyl-2-thienyl)thieno[3,2-d]pyrimidin-4-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(3,4-dimethoxyanilino)-3-methyl-6-(3-methyl-2-thiophenyl)-4-thieno[3,2-d]pyrimidinone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(3,4-dimethoxyanilino)-3-methyl-6-(3-methylthiophen-2-yl)thieno[3,2-d]pyrimidin-4-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(3,4-dimethoxyanilino)-3-methyl-6-(3-methylthiophen-2-yl)thieno[3,2-d]pyrimidin-4-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(3,4-dimethoxyphenyl)amino]-3-methyl-6-(3-methylthiophen-2-yl)thieno[3,2-d]pyrimidin-4-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(3,4-dimethoxyanilino)-3-methyl-6-(3-methyl-2-thienyl)thieno[3,2-d]pyrimidin-4-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H19N3O3S2/c1-11-7-8-27-17(11)16-10-13-18(28-16)19(24)23(2)20(22-13)21-12-5-6-14(25-3)15(9-12)26-4/h5-10H,1-4H3,(H,21,22) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 JKFIWLSPRINILJ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 413.08678382 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H19N3O3S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 413.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(SC=C1)C2=CC3=C(S2)C(=O)N(C(=N3)NC4=CC(=C(C=C4)OC)OC)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(SC=C1)C2=CC3=C(S2)C(=O)N(C(=N3)NC4=CC(=C(C=C4)OC)OC)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 120 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 413.08678382 28 0 0 0 0 0 0 0 1 -1