3241059 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 16 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 1 1 2 2 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 10 11 11 11 12 12 12 13 14 14 15 15 15 17 17 17 18 18 18 19 19 21 23 23 25 25 25 26 26 26 27 27 27 28 28 29 29 30 31 31 32 32 21 30 24 28 16 22 31 32 13 20 44 20 24 45 25 26 27 22 24 11 12 17 18 13 33 34 16 35 36 14 15 16 19 21 37 38 39 40 41 42 43 20 22 23 29 46 28 47 48 31 49 50 32 51 52 53 54 30 55 56 57 58 59 60 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 15 14 19 21 37 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 4.857 9.1962 3.9176 7.4144 13.532 5.666 7.426 11.7961 8.3321 3 3.9061 3 4.8 4.8 5.666 3.9061 2 2.5033 6.532 6.532 5.666 7.426 6.475 8.3321 10.9282 12.6602 11.8 10.0641 6.166 5.166 13.5282 12.6679 3.5124 4.3107 2.7909 2.3891 5.1291 1.9976 1.38 2.0024 1.9652 2.1954 3.0415 5.666 7.4188 7.0647 10.5278 11.3249 12.2599 13.0569 11.5902 11.189 10.4645 9.6674 6.5304 4.8016 13.738 14.1392 13.0683 12.2712 1.6457 -1.9663 1.0925 1.0925 -0.483 -1.9421 -1.9768 -1.4763 -0.4213 -1.4629 -1.9768 -0.4213 -1.4421 -0.4421 0.0579 0.0926 -1.4668 -2.3309 -0.4421 -1.4421 1.0579 0.0926 1.6457 -1.4629 -1.9729 -1.9796 -0.4763 -1.4696 2.5967 2.5967 -1.483 0.0204 -2.4558 -2.4466 0.1624 -0.5274 0.3679 -0.8468 -1.4692 -2.0868 -2.0229 -2.869 -2.6388 -2.5621 -2.5967 1.4541 -2.4463 -2.4494 -2.453 -2.4561 0.1071 -0.5816 -0.9962 -0.9931 3.0983 3.0983 -2.0664 -1.3776 0.4938 0.4969 8 8 8 8 8 8 3 8 8 8 8 8 1 1 7 7 9 9 15 19 19 21 23 29 21 30 20 24 22 24 21 20 22 23 29 30 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 905 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 2 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 00000371E07BB0006000000000000000000000000001200000002C4081000000000000818000001E04100000000F0CE5D006B30183C00408AC02A55274008310816008104988190800C88A2032A09110870000289002B88947188BC0AF00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 8,8-dimethyl-2-(2-morpholinoethylsulfanyl)-5-(2-thienyl)-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-4,6-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 8,8-dimethyl-2-[2-(4-morpholinyl)ethylthio]-5-thiophen-2-yl-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-4,6-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 8,8-dimethyl-2-(2-morpholin-4-ylethylsulfanyl)-5-thiophen-2-yl-5,7,9,10-tetrahydro-1<I>H</I>-pyrimido[4,5-b]quinoline-4,6-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 8,8-dimethyl-2-(2-morpholin-4-ylethylsulfanyl)-5-thiophen-2-yl-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-4,6-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 8,8-dimethyl-2-(2-morpholin-4-ylethylsulfanyl)-5-thiophen-2-yl-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-4,6-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 8,8-dimethyl-2-(2-morpholinoethylthio)-5-(2-thienyl)-5,7,9,10-tetrahydro-1H-pyrimido[4,5-b]quinoline-4,6-quinone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H28N4O3S2/c1-23(2)12-14-17(15(28)13-23)18(16-4-3-10-31-16)19-20(24-14)25-22(26-21(19)29)32-11-7-27-5-8-30-9-6-27/h3-4,10,18H,5-9,11-13H2,1-2H3,(H2,24,25,26,29) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 DSAYTXRZFMFOAN-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 472.16028312 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H28N4O3S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 472.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1(CC2=C(C(C3=C(N2)NC(=NC3=O)SCCN4CCOCC4)C5=CC=CS5)C(=O)C1)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1(CC2=C(C(C3=C(N2)NC(=NC3=O)SCCN4CCOCC4)C5=CC=CS5)C(=O)C1)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 137 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 472.16028312 32 1 0 1 0 0 0 0 1 -1