5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-5-methylthiolane-2,4-dione;[(1S)-1-(5-ethyl-2-pyridinyl)-2-[4-[(2-methyl-3,5-dioxothiolan-2-yl)methyl]phenoxy]ethyl] acetate;[(1R)-1-(5-ethyl-2-pyridinyl)-2-[4-[(2-methyl-3,5-dioxothiolan-2-yl)methyl]phenoxy]ethyl] acetate;bis(5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]-5-methylthiolane-2,4-dione);5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]thiolane-2,4-dione
C129H134N6O25S6 — CID 158854295
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-5-methylthiolane-2,4-dione;[(1S)-1-(5-ethyl-2-pyridinyl)-2-[4-[(2-methyl-3,5-dioxothiolan-2-yl)methyl]phenoxy]ethyl] acetate;[(1R)-1-(5-ethyl-2-pyridinyl)-2-[4-[(2-methyl-3,5-dioxothiolan-2-yl)methyl]phenoxy]ethyl] acetate;bis(5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]-5-methylthiolane-2,4-dione);5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]thiolane-2,4-dione
SMILESCCc1ccc(C(=O)COc2ccc(CC3(C)SC(=O)CC3=O)cc2)nc1.CCc1ccc(C(=O)COc2ccc(CC3(C)SC(=O)CC3=O)cc2)nc1.CCc1ccc(C(=O)COc2ccc(CC3SC(=O)CC3=O)cc2)nc1.CCc1ccc(CCOc2ccc(CC3(C)SC(=O)CC3=O)cc2)nc1.CCc1ccc([C@@H](COc2ccc(CC3(C)SC(=O)CC3=O)cc2)OC(C)=O)nc1.CCc1ccc([C@H](COc2ccc(CC3(C)SC(=O)CC3=O)cc2)OC(C)=O)nc1
InChIInChI=1S/2C23H25NO5S.2C21H21NO4S.C21H23NO3S.C20H19NO4S/c2*1-4-16-7-10-19(24-13-16)20(29-15(2)25)14-28-18-8-5-17(6-9-18)12-23(3)21(26)11-22(27)30-23;2*1-3-14-6-9-17(22-12-14)18(23)13-26-16-7-4-15(5-8-16)11-21(2)19(24)10-20(25)27-21;1-3-15-4-7-17(22-14-15)10-11-25-18-8-5-16(6-9-18)13-21(2)19(23)12-20(24)26-21;1-2-13-5-8-16(21-11-13)18(23)12-25-15-6-3-14(4-7-15)9-19-17(22)10-20(24)26-19/h2*5-10,13,20H,4,11-12,14H2,1-3H3;2*4-9,12H,3,10-11,13H2,1-2H3;4-9,14H,3,10-13H2,1-2H3;3-8,11,19H,2,9-10,12H2,1H3/t2*20-,23?;;;;/m10..../s1
InChIKeyIZVOYTGZCQRAKM-HYFIXBBOSA-N
MW2360.91 g/mol
LogP21.45
Rot. Bonds44
About 5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-5-methylthiolane-2,4-dione;[(1S)-1-(5-ethyl-2-pyridinyl)-2-[4-[(2-methyl-3,5-dioxothiolan-2-yl)methyl]phenoxy]ethyl] acetate;[(1R)-1-(5-ethyl-2-pyridinyl)-2-[4-[(2-methyl-3,5-dioxothiolan-2-yl)methyl]phenoxy]ethyl] acetate;bis(5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]-5-methylthiolane-2,4-dione);5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]thiolane-2,4-dione
5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-5-methylthiolane-2,4-dione;[(1S)-1-(5-ethyl-2-pyridinyl)-2-[4-[(2-methyl-3,5-dioxothiolan-2-yl)methyl]phenoxy]ethyl] acetate;[(1R)-1-(5-ethyl-2-pyridinyl)-2-[4-[(2-methyl-3,5-dioxothiolan-2-yl)methyl]phenoxy]ethyl] acetate;bis(5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]-5-methylthiolane-2,4-dione);5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]thiolane-2,4-dione (PubChem CID 158854295) has the molecular formula C129H134N6O25S6 and a molecular weight of 2360.91 g/mol. Its IUPAC name is 5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-5-methylthiolane-2,4-dione;[(1S)-1-(5-ethyl-2-pyridinyl)-2-[4-[(2-methyl-3,5-dioxothiolan-2-yl)methyl]phenoxy]ethyl] acetate;[(1R)-1-(5-ethyl-2-pyridinyl)-2-[4-[(2-methyl-3,5-dioxothiolan-2-yl)methyl]phenoxy]ethyl] acetate;bis(5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]-5-methylthiolane-2,4-dione);5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]thiolane-2,4-dione.
Molecular Properties
| Compound Name | 5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-5-methylthiolane-2,4-dione;[(1S)-1-(5-ethyl-2-pyridinyl)-2-[4-[(2-methyl-3,5-dioxothiolan-2-yl)methyl]phenoxy]ethyl] acetate;[(1R)-1-(5-ethyl-2-pyridinyl)-2-[4-[(2-methyl-3,5-dioxothiolan-2-yl)methyl]phenoxy]ethyl] acetate;bis(5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]-5-methylthiolane-2,4-dione);5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]thiolane-2,4-dione |
|---|---|
| PubChem CID | 158854295 |
| Molecular Formula | C129H134N6O25S6 |
| Molecular Weight | 2360.91 g/mol |
| Exact Mass | 2358.77 |
| IUPAC Name | 5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-5-methylthiolane-2,4-dione;[(1S)-1-(5-ethyl-2-pyridinyl)-2-[4-[(2-methyl-3,5-dioxothiolan-2-yl)methyl]phenoxy]ethyl] acetate;[(1R)-1-(5-ethyl-2-pyridinyl)-2-[4-[(2-methyl-3,5-dioxothiolan-2-yl)methyl]phenoxy]ethyl] acetate;bis(5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]-5-methylthiolane-2,4-dione);5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]thiolane-2,4-dione |
| SMILES | CCc1ccc(C(=O)COc2ccc(CC3(C)SC(=O)CC3=O)cc2)nc1.CCc1ccc(C(=O)COc2ccc(CC3(C)SC(=O)CC3=O)cc2)nc1.CCc1ccc(C(=O)COc2ccc(CC3SC(=O)CC3=O)cc2)nc1.CCc1ccc(CCOc2ccc(CC3(C)SC(=O)CC3=O)cc2)nc1.CCc1ccc([C@@H](COc2ccc(CC3(C)SC(=O)CC3=O)cc2)OC(C)=O)nc1.CCc1ccc([C@H](COc2ccc(CC3(C)SC(=O)CC3=O)cc2)OC(C)=O)nc1 |
| InChI | InChI=1S/2C23H25NO5S.2C21H21NO4S.C21H23NO3S.C20H19NO4S/c2*1-4-16-7-10-19(24-13-16)20(29-15(2)25)14-28-18-8-5-17(6-9-18)12-23(3)21(26)11-22(27)30-23;2*1-3-14-6-9-17(22-12-14)18(23)13-26-16-7-4-15(5-8-16)11-21(2)19(24)10-20(25)27-21;1-3-15-4-7-17(22-14-15)10-11-25-18-8-5-16(6-9-18)13-21(2)19(23)12-20(24)26-21;1-2-13-5-8-16(21-11-13)18(23)12-25-15-6-3-14(4-7-15)9-19-17(22)10-20(24)26-19/h2*5-10,13,20H,4,11-12,14H2,1-3H3;2*4-9,12H,3,10-11,13H2,1-2H3;4-9,14H,3,10-13H2,1-2H3;3-8,11,19H,2,9-10,12H2,1H3/t2*20-,23?;;;;/m10..../s1 |
| InChIKey | IZVOYTGZCQRAKM-HYFIXBBOSA-N |
| XLogP | 21.45 |
| TPSA | 441.37 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 37 |
| Rotatable Bonds | 44 |
| Heavy Atoms | 166 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2360.91 |
| LogP ≤ 5 | 21.45 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 37 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-5-methylthiolane-2,4-dione;[(1S)-1-(5-ethyl-2-pyridinyl)-2-[4-[(2-methyl-3,5-dioxothiolan-2-yl)methyl]phenoxy]ethyl] acetate;[(1R)-1-(5-ethyl-2-pyridinyl)-2-[4-[(2-methyl-3,5-dioxothiolan-2-yl)methyl]phenoxy]ethyl] acetate;bis(5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]-5-methylthiolane-2,4-dione);5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]thiolane-2,4-dione?
The IUPAC name of 5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-5-methylthiolane-2,4-dione;[(1S)-1-(5-ethyl-2-pyridinyl)-2-[4-[(2-methyl-3,5-dioxothiolan-2-yl)methyl]phenoxy]ethyl] acetate;[(1R)-1-(5-ethyl-2-pyridinyl)-2-[4-[(2-methyl-3,5-dioxothiolan-2-yl)methyl]phenoxy]ethyl] acetate;bis(5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]-5-methylthiolane-2,4-dione);5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]thiolane-2,4-dione (CID 158854295) is 5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-5-methylthiolane-2,4-dione;[(1S)-1-(5-ethyl-2-pyridinyl)-2-[4-[(2-methyl-3,5-dioxothiolan-2-yl)methyl]phenoxy]ethyl] acetate;[(1R)-1-(5-ethyl-2-pyridinyl)-2-[4-[(2-methyl-3,5-dioxothiolan-2-yl)methyl]phenoxy]ethyl] acetate;bis(5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]-5-methylthiolane-2,4-dione);5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]thiolane-2,4-dione.
What is the SMILES notation for 5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-5-methylthiolane-2,4-dione;[(1S)-1-(5-ethyl-2-pyridinyl)-2-[4-[(2-methyl-3,5-dioxothiolan-2-yl)methyl]phenoxy]ethyl] acetate;[(1R)-1-(5-ethyl-2-pyridinyl)-2-[4-[(2-methyl-3,5-dioxothiolan-2-yl)methyl]phenoxy]ethyl] acetate;bis(5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]-5-methylthiolane-2,4-dione);5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]thiolane-2,4-dione?
The canonical SMILES for 5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-5-methylthiolane-2,4-dione;[(1S)-1-(5-ethyl-2-pyridinyl)-2-[4-[(2-methyl-3,5-dioxothiolan-2-yl)methyl]phenoxy]ethyl] acetate;[(1R)-1-(5-ethyl-2-pyridinyl)-2-[4-[(2-methyl-3,5-dioxothiolan-2-yl)methyl]phenoxy]ethyl] acetate;bis(5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]-5-methylthiolane-2,4-dione);5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]thiolane-2,4-dione is CCc1ccc(C(=O)COc2ccc(CC3(C)SC(=O)CC3=O)cc2)nc1.CCc1ccc(C(=O)COc2ccc(CC3(C)SC(=O)CC3=O)cc2)nc1.CCc1ccc(C(=O)COc2ccc(CC3SC(=O)CC3=O)cc2)nc1.CCc1ccc(CCOc2ccc(CC3(C)SC(=O)CC3=O)cc2)nc1.CCc1ccc([C@@H](COc2ccc(CC3(C)SC(=O)CC3=O)cc2)OC(C)=O)nc1.CCc1ccc([C@H](COc2ccc(CC3(C)SC(=O)CC3=O)cc2)OC(C)=O)nc1.
What is the InChIKey of 5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-5-methylthiolane-2,4-dione;[(1S)-1-(5-ethyl-2-pyridinyl)-2-[4-[(2-methyl-3,5-dioxothiolan-2-yl)methyl]phenoxy]ethyl] acetate;[(1R)-1-(5-ethyl-2-pyridinyl)-2-[4-[(2-methyl-3,5-dioxothiolan-2-yl)methyl]phenoxy]ethyl] acetate;bis(5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]-5-methylthiolane-2,4-dione);5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]thiolane-2,4-dione?
The InChIKey is IZVOYTGZCQRAKM-HYFIXBBOSA-N. The full InChI is InChI=1S/2C23H25NO5S.2C21H21NO4S.C21H23NO3S.C20H19NO4S/c2*1-4-16-7-10-19(24-13-16)20(29-15(2)25)14-28-18-8-5-17(6-9-18)12-23(3)21(26)11-22(27)30-23;2*1-3-14-6-9-17(22-12-14)18(23)13-26-16-7-4-15(5-8-16)11-21(2)19(24)10-20(25)27-21;1-3-15-4-7-17(22-14-15)10-11-25-18-8-5-16(6-9-18)13-21(2)19(23)12-20(24)26-21;1-2-13-5-8-16(21-11-13)18(23)12-25-15-6-3-14(4-7-15)9-19-17(22)10-20(24)26-19/h2*5-10,13,20H,4,11-12,14H2,1-3H3;2*4-9,12H,3,10-11,13H2,1-2H3;4-9,14H,3,10-13H2,1-2H3;3-8,11,19H,2,9-10,12H2,1H3/t2*20-,23?;;;;/m10..../s1.
What are the key properties of 5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-5-methylthiolane-2,4-dione;[(1S)-1-(5-ethyl-2-pyridinyl)-2-[4-[(2-methyl-3,5-dioxothiolan-2-yl)methyl]phenoxy]ethyl] acetate;[(1R)-1-(5-ethyl-2-pyridinyl)-2-[4-[(2-methyl-3,5-dioxothiolan-2-yl)methyl]phenoxy]ethyl] acetate;bis(5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]-5-methylthiolane-2,4-dione);5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]thiolane-2,4-dione?
5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-5-methylthiolane-2,4-dione;[(1S)-1-(5-ethyl-2-pyridinyl)-2-[4-[(2-methyl-3,5-dioxothiolan-2-yl)methyl]phenoxy]ethyl] acetate;[(1R)-1-(5-ethyl-2-pyridinyl)-2-[4-[(2-methyl-3,5-dioxothiolan-2-yl)methyl]phenoxy]ethyl] acetate;bis(5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]-5-methylthiolane-2,4-dione);5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]thiolane-2,4-dione has a molecular weight of 2360.91 g/mol, XLogP of 21.45, 44 rotatable bonds, 0 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-5-methylthiolane-2,4-dione;[(1S)-1-(5-ethyl-2-pyridinyl)-2-[4-[(2-methyl-3,5-dioxothiolan-2-yl)methyl]phenoxy]ethyl] acetate;[(1R)-1-(5-ethyl-2-pyridinyl)-2-[4-[(2-methyl-3,5-dioxothiolan-2-yl)methyl]phenoxy]ethyl] acetate;bis(5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]-5-methylthiolane-2,4-dione);5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]thiolane-2,4-dione is sourced from PubChem (CID 158854295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158854295 — identifiers, structure, computed properties (public domain)
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