C97H138Cl2N11NaO31PbS5 — CID 158287936
sodium;tert-butyl 5-acetyloxy-3-amino-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate;tert-butyl 3-amino-5-(2-chloroethoxy)-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate;tert-butyl 3-amino-4,6-dimethyl-5-(2-morpholin-4-ylethoxy)thieno[2,3-b]pyridine-2-carboxylate;tert-butyl 3-amino-5-hydroxy-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate;tert-butyl 2-chloroacetate;2,4-dioxopentan-3-yl acetate;ethanolate;2-isocyanoethanethioamide;pentane-2,4-dione;triacetyloxyplumbyl acetate (PubChem CID 158287936) has the molecular formula C97H138Cl2N11NaO31PbS5 and a molecular weight of 2415.65 g/mol. Its IUPAC name is sodium;tert-butyl 5-acetyloxy-3-amino-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate;tert-butyl 3-amino-5-(2-chloroethoxy)-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate;tert-butyl 3-amino-4,6-dimethyl-5-(2-morpholin-4-ylethoxy)thieno[2,3-b]pyridine-2-carboxylate;tert-butyl 3-amino-5-hydroxy-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate;tert-butyl 2-chloroacetate;2,4-dioxopentan-3-yl acetate;ethanolate;2-isocyanoethanethioamide;pentane-2,4-dione;triacetyloxyplumbyl acetate.
| Compound Name | sodium;tert-butyl 5-acetyloxy-3-amino-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate;tert-butyl 3-amino-5-(2-chloroethoxy)-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate;tert-butyl 3-amino-4,6-dimethyl-5-(2-morpholin-4-ylethoxy)thieno[2,3-b]pyridine-2-carboxylate;tert-butyl 3-amino-5-hydroxy-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate;tert-butyl 2-chloroacetate;2,4-dioxopentan-3-yl acetate;ethanolate;2-isocyanoethanethioamide;pentane-2,4-dione;triacetyloxyplumbyl acetate |
|---|---|
| PubChem CID | 158287936 |
| Molecular Formula | C97H138Cl2N11NaO31PbS5 |
| Molecular Weight | 2415.65 g/mol |
| Exact Mass | 2413.72 |
| IUPAC Name | sodium;tert-butyl 5-acetyloxy-3-amino-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate;tert-butyl 3-amino-5-(2-chloroethoxy)-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate;tert-butyl 3-amino-4,6-dimethyl-5-(2-morpholin-4-ylethoxy)thieno[2,3-b]pyridine-2-carboxylate;tert-butyl 3-amino-5-hydroxy-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate;tert-butyl 2-chloroacetate;2,4-dioxopentan-3-yl acetate;ethanolate;2-isocyanoethanethioamide;pentane-2,4-dione;triacetyloxyplumbyl acetate |
| SMILES | CC(=O)CC(C)=O.CC(=O)OC(C(C)=O)C(C)=O.CC(=O)O[Pb](OC(C)=O)(OC(C)=O)OC(C)=O.CC(=O)Oc1c(C)nc2sc(C(=O)OC(C)(C)C)c(N)c2c1C.CC(C)(C)OC(=O)CCl.CC[O-].Cc1nc2sc(C(=O)OC(C)(C)C)c(N)c2c(C)c1O.Cc1nc2sc(C(=O)OC(C)(C)C)c(N)c2c(C)c1OCCCl.Cc1nc2sc(C(=O)OC(C)(C)C)c(N)c2c(C)c1OCCN1CCOCC1.[C-]#[N+]CC(N)=S.[Na+] |
| InChI | InChI=1S/C20H29N3O4S.C16H21ClN2O3S.C16H20N2O4S.C14H18N2O3S.C7H10O4.C6H11ClO2.C5H8O2.C3H4N2S.4C2H4O2.C2H5O.Na.Pb/c1-12-14-15(21)17(19(24)27-20(3,4)5)28-18(14)22-13(2)16(12)26-11-8-23-6-9-25-10-7-23;1-8-10-11(18)13(15(20)22-16(3,4)5)23-14(10)19-9(2)12(8)21-7-6-17;1-7-10-11(17)13(15(20)22-16(4,5)6)23-14(10)18-8(2)12(7)21-9(3)19;1-6-8-9(15)11(13(18)19-14(3,4)5)20-12(8)16-7(2)10(6)17;1-4(8)7(5(2)9)11-6(3)10;1-6(2,3)9-5(8)4-7;1-4(6)3-5(2)7;1-5-2-3(4)6;4*1-2(3)4;1-2-3;;/h6-11,21H2,1-5H3;6-7,18H2,1-5H3;17H2,1-6H3;17H,15H2,1-5H3;7H,1-3H3;4H2,1-3H3;3H2,1-2H3;2H2,(H2,4,6);4*1H3,(H,3,4);2H2,1H3;;/q;;;;;;;;;;;;-1;+1;+4/p-4 |
| InChIKey | GKZWZGRNRRVOQG-UHFFFAOYSA-J |
| XLogP | 12.22 |
| TPSA | 617.82 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 45 |
| Rotatable Bonds | 23 |
| Heavy Atoms | 148 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2415.65 |
| LogP ≤ 5 | 12.22 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 45 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'} |
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