[(1R)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] 2,2-dimethylpropanoate;bis(5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-5-methylthiolane-2,4-dione);4-[(1S)-1-(5-ethyl-2-pyridinyl)-2-[4-[(2-methyl-3,5-dioxothiolan-2-yl)methyl]phenoxy]ethoxy]-4-oxobutanoic acid;[(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;5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]-5-methylthiolane-2,4-dione

C159H173N7O32S7 — CID 157485860

About [(1R)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] 2,2-dimethylpropanoate;bis(5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-5-methylthiolane-2,4-dione);4-[(1S)-1-(5-ethyl-2-pyridinyl)-2-[4-[(2-methyl-3,5-dioxothiolan-2-yl)methyl]phenoxy]ethoxy]-4-oxobutanoic acid;[(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;5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]-5-methylthiolane-2,4-dione

[(1R)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] 2,2-dimethylpropanoate;bis(5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-5-methylthiolane-2,4-dione);4-[(1S)-1-(5-ethyl-2-pyridinyl)-2-[4-[(2-methyl-3,5-dioxothiolan-2-yl)methyl]phenoxy]ethoxy]-4-oxobutanoic acid;[(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;5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]-5-methylthiolane-2,4-dione (PubChem CID 157485860) has the molecular formula C159H173N7O32S7 and a molecular weight of 2918.62 g/mol. Its IUPAC name is [(1R)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] 2,2-dimethylpropanoate;bis(5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-5-methylthiolane-2,4-dione);4-[(1S)-1-(5-ethyl-2-pyridinyl)-2-[4-[(2-methyl-3,5-dioxothiolan-2-yl)methyl]phenoxy]ethoxy]-4-oxobutanoic acid;[(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;5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]-5-methylthiolane-2,4-dione.

Molecular Properties

• Compound Name: [(1R)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] 2,2-dimethylpropanoate;bis(5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-5-methylthiolane-2,4-dione);4-[(1S)-1-(5-ethyl-2-pyridinyl)-2-[4-[(2-methyl-3,5-dioxothiolan-2-yl)methyl]phenoxy]ethoxy]-4-oxobutanoic acid;[(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;5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]-5-methylthiolane-2,4-dione
• PubChem CID: 157485860
• Molecular Formula: C159H173N7O32S7
• Molecular Weight: 2918.62 g/mol
• Exact Mass: 2916.02
• IUPAC Name: [(1R)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] 2,2-dimethylpropanoate;bis(5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-5-methylthiolane-2,4-dione);4-[(1S)-1-(5-ethyl-2-pyridinyl)-2-[4-[(2-methyl-3,5-dioxothiolan-2-yl)methyl]phenoxy]ethoxy]-4-oxobutanoic acid;[(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;5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]-5-methylthiolane-2,4-dione
• SMILES: CCc1ccc(C(=O)COc2ccc(CC3(C)SC(=O)CC3=O)cc2)nc1.CCc1ccc(CCOc2ccc(CC3(C)SC(=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(=O)CCC(=O)O)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.CCc1ccc([C@H](COc2ccc(CC3SC(=O)CC3=O)cc2)OC(=O)C(C)(C)C)nc1
• InChI: InChI=1S/C25H27NO7S.C25H29NO5S.2C23H25NO5S.C21H21NO4S.2C21H23NO3S/c1-3-16-6-9-19(26-14-16)20(33-23(30)11-10-22(28)29)15-32-18-7-4-17(5-8-18)13-25(2)21(27)12-24(31)34-25;1-5-16-8-11-19(26-14-16)21(31-24(29)25(2,3)4)15-30-18-9-6-17(7-10-18)12-22-20(27)13-23(28)32-22;2*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;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;2*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/h4-9,14,20H,3,10-13,15H2,1-2H3,(H,28,29);6-11,14,21-22H,5,12-13,15H2,1-4H3;2*5-10,13,20H,4,11-12,14H2,1-3H3;4-9,12H,3,10-11,13H2,1-2H3;2*4-9,14H,3,10-13H2,1-2H3/t20-,25?;21-,22?;2*20-,23?;;;/m1010.../s1
• InChIKey: BWRYMMJOZWEQKM-UXQCWPNSSA-N
• XLogP: 26.96
• TPSA: 553.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 45
• Rotatable Bonds: 56
• Heavy Atoms: 205
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2918.62
LogP ≤ 5	26.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	45

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] 2,2-dimethylpropanoate;bis(5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-5-methylthiolane-2,4-dione);4-[(1S)-1-(5-ethyl-2-pyridinyl)-2-[4-[(2-methyl-3,5-dioxothiolan-2-yl)methyl]phenoxy]ethoxy]-4-oxobutanoic acid;[(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;5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]-5-methylthiolane-2,4-dione?

The IUPAC name of [(1R)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] 2,2-dimethylpropanoate;bis(5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-5-methylthiolane-2,4-dione);4-[(1S)-1-(5-ethyl-2-pyridinyl)-2-[4-[(2-methyl-3,5-dioxothiolan-2-yl)methyl]phenoxy]ethoxy]-4-oxobutanoic acid;[(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;5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]-5-methylthiolane-2,4-dione (CID 157485860) is [(1R)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] 2,2-dimethylpropanoate;bis(5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-5-methylthiolane-2,4-dione);4-[(1S)-1-(5-ethyl-2-pyridinyl)-2-[4-[(2-methyl-3,5-dioxothiolan-2-yl)methyl]phenoxy]ethoxy]-4-oxobutanoic acid;[(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;5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]-5-methylthiolane-2,4-dione.

What is the SMILES notation for [(1R)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] 2,2-dimethylpropanoate;bis(5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-5-methylthiolane-2,4-dione);4-[(1S)-1-(5-ethyl-2-pyridinyl)-2-[4-[(2-methyl-3,5-dioxothiolan-2-yl)methyl]phenoxy]ethoxy]-4-oxobutanoic acid;[(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;5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]-5-methylthiolane-2,4-dione?

The canonical SMILES for [(1R)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] 2,2-dimethylpropanoate;bis(5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-5-methylthiolane-2,4-dione);4-[(1S)-1-(5-ethyl-2-pyridinyl)-2-[4-[(2-methyl-3,5-dioxothiolan-2-yl)methyl]phenoxy]ethoxy]-4-oxobutanoic acid;[(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;5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]-5-methylthiolane-2,4-dione is CCc1ccc(C(=O)COc2ccc(CC3(C)SC(=O)CC3=O)cc2)nc1.CCc1ccc(CCOc2ccc(CC3(C)SC(=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(=O)CCC(=O)O)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.CCc1ccc([C@H](COc2ccc(CC3SC(=O)CC3=O)cc2)OC(=O)C(C)(C)C)nc1.

What is the InChIKey of [(1R)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] 2,2-dimethylpropanoate;bis(5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-5-methylthiolane-2,4-dione);4-[(1S)-1-(5-ethyl-2-pyridinyl)-2-[4-[(2-methyl-3,5-dioxothiolan-2-yl)methyl]phenoxy]ethoxy]-4-oxobutanoic acid;[(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;5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]-5-methylthiolane-2,4-dione?

The InChIKey is BWRYMMJOZWEQKM-UXQCWPNSSA-N. The full InChI is InChI=1S/C25H27NO7S.C25H29NO5S.2C23H25NO5S.C21H21NO4S.2C21H23NO3S/c1-3-16-6-9-19(26-14-16)20(33-23(30)11-10-22(28)29)15-32-18-7-4-17(5-8-18)13-25(2)21(27)12-24(31)34-25;1-5-16-8-11-19(26-14-16)21(31-24(29)25(2,3)4)15-30-18-9-6-17(7-10-18)12-22-20(27)13-23(28)32-22;2*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;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;2*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/h4-9,14,20H,3,10-13,15H2,1-2H3,(H,28,29);6-11,14,21-22H,5,12-13,15H2,1-4H3;2*5-10,13,20H,4,11-12,14H2,1-3H3;4-9,12H,3,10-11,13H2,1-2H3;2*4-9,14H,3,10-13H2,1-2H3/t20-,25?;21-,22?;2*20-,23?;;;/m1010.../s1.

What are the key properties of [(1R)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] 2,2-dimethylpropanoate;bis(5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-5-methylthiolane-2,4-dione);4-[(1S)-1-(5-ethyl-2-pyridinyl)-2-[4-[(2-methyl-3,5-dioxothiolan-2-yl)methyl]phenoxy]ethoxy]-4-oxobutanoic acid;[(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;5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]-5-methylthiolane-2,4-dione?

[(1R)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] 2,2-dimethylpropanoate;bis(5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-5-methylthiolane-2,4-dione);4-[(1S)-1-(5-ethyl-2-pyridinyl)-2-[4-[(2-methyl-3,5-dioxothiolan-2-yl)methyl]phenoxy]ethoxy]-4-oxobutanoic acid;[(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;5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]-5-methylthiolane-2,4-dione has a molecular weight of 2918.62 g/mol, XLogP of 26.96, 56 rotatable bonds, 1 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] 2,2-dimethylpropanoate;bis(5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-5-methylthiolane-2,4-dione);4-[(1S)-1-(5-ethyl-2-pyridinyl)-2-[4-[(2-methyl-3,5-dioxothiolan-2-yl)methyl]phenoxy]ethoxy]-4-oxobutanoic acid;[(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;5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]-5-methylthiolane-2,4-dione is sourced from PubChem (CID 157485860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).