[(1S)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] acetate;[(1R)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] 2,2-dimethylpropanoate;[(1R)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] hexanoate;5-[[4-[(2R)-2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[(2S)-2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]thiolane-2,4-dione

C153H165N7O31S7 — CID 160779507

About [(1S)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] acetate;[(1R)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] 2,2-dimethylpropanoate;[(1R)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] hexanoate;5-[[4-[(2R)-2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[(2S)-2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]thiolane-2,4-dione

[(1S)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] acetate;[(1R)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] 2,2-dimethylpropanoate;[(1R)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] hexanoate;5-[[4-[(2R)-2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[(2S)-2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]thiolane-2,4-dione (PubChem CID 160779507) has the molecular formula C153H165N7O31S7 and a molecular weight of 2822.49 g/mol. Its IUPAC name is [(1S)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] acetate;[(1R)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] 2,2-dimethylpropanoate;[(1R)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] hexanoate;5-[[4-[(2R)-2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[(2S)-2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]thiolane-2,4-dione.

Molecular Properties

• Compound Name: [(1S)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] acetate;[(1R)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] 2,2-dimethylpropanoate;[(1R)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] hexanoate;5-[[4-[(2R)-2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[(2S)-2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]thiolane-2,4-dione
• PubChem CID: 160779507
• Molecular Formula: C153H165N7O31S7
• Molecular Weight: 2822.49 g/mol
• Exact Mass: 2819.96
• IUPAC Name: [(1S)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] acetate;[(1R)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] 2,2-dimethylpropanoate;[(1R)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] hexanoate;5-[[4-[(2R)-2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[(2S)-2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]thiolane-2,4-dione
• SMILES: CCCCCC(=O)O[C@@H](COc1ccc(CC2SC(=O)CC2=O)cc1)c1ccc(CC)cn1.CCc1ccc(C(=O)COc2ccc(CC3SC(=O)CC3=O)cc2)nc1.CCc1ccc(C(O)COc2ccc(CC3SC(=O)CC3=O)cc2)nc1.CCc1ccc([C@@H](COc2ccc(CC3SC(=O)CC3=O)cc2)OC(C)=O)nc1.CCc1ccc([C@@H](O)COc2ccc(CC3SC(=O)CC3=O)cc2)nc1.CCc1ccc([C@H](COc2ccc(CC3SC(=O)CC3=O)cc2)OC(=O)C(C)(C)C)nc1.CCc1ccc([C@H](O)COc2ccc(CC3SC(=O)CC3=O)cc2)nc1
• InChI: InChI=1S/C26H31NO5S.C25H29NO5S.C22H23NO5S.3C20H21NO4S.C20H19NO4S/c1-3-5-6-7-25(29)32-23(21-13-10-18(4-2)16-27-21)17-31-20-11-8-19(9-12-20)14-24-22(28)15-26(30)33-24;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;1-3-15-6-9-18(23-12-15)20(28-14(2)24)13-27-17-7-4-16(5-8-17)10-21-19(25)11-22(26)29-21;4*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/h8-13,16,23-24H,3-7,14-15,17H2,1-2H3;6-11,14,21-22H,5,12-13,15H2,1-4H3;4-9,12,20-21H,3,10-11,13H2,1-2H3;3*3-8,11,18-19,23H,2,9-10,12H2,1H3;3-8,11,19H,2,9-10,12H2,1H3/t23-,24?;21-,22?;20-,21?;2*18-,19?;;/m00110../s1
• InChIKey: SAJSCBPULIICKD-LEPHDCDDSA-N
• XLogP: 24.75
• TPSA: 550.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 45
• Rotatable Bonds: 56
• Heavy Atoms: 198
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2822.49
LogP ≤ 5	24.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	45

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 [(1S)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] acetate;[(1R)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] 2,2-dimethylpropanoate;[(1R)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] hexanoate;5-[[4-[(2R)-2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[(2S)-2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]thiolane-2,4-dione?

The IUPAC name of [(1S)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] acetate;[(1R)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] 2,2-dimethylpropanoate;[(1R)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] hexanoate;5-[[4-[(2R)-2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[(2S)-2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]thiolane-2,4-dione (CID 160779507) is [(1S)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] acetate;[(1R)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] 2,2-dimethylpropanoate;[(1R)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] hexanoate;5-[[4-[(2R)-2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[(2S)-2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]thiolane-2,4-dione.

What is the SMILES notation for [(1S)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] acetate;[(1R)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] 2,2-dimethylpropanoate;[(1R)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] hexanoate;5-[[4-[(2R)-2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[(2S)-2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]thiolane-2,4-dione?

The canonical SMILES for [(1S)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] acetate;[(1R)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] 2,2-dimethylpropanoate;[(1R)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] hexanoate;5-[[4-[(2R)-2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[(2S)-2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]thiolane-2,4-dione is CCCCCC(=O)O[C@@H](COc1ccc(CC2SC(=O)CC2=O)cc1)c1ccc(CC)cn1.CCc1ccc(C(=O)COc2ccc(CC3SC(=O)CC3=O)cc2)nc1.CCc1ccc(C(O)COc2ccc(CC3SC(=O)CC3=O)cc2)nc1.CCc1ccc([C@@H](COc2ccc(CC3SC(=O)CC3=O)cc2)OC(C)=O)nc1.CCc1ccc([C@@H](O)COc2ccc(CC3SC(=O)CC3=O)cc2)nc1.CCc1ccc([C@H](COc2ccc(CC3SC(=O)CC3=O)cc2)OC(=O)C(C)(C)C)nc1.CCc1ccc([C@H](O)COc2ccc(CC3SC(=O)CC3=O)cc2)nc1.

What is the InChIKey of [(1S)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] acetate;[(1R)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] 2,2-dimethylpropanoate;[(1R)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] hexanoate;5-[[4-[(2R)-2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[(2S)-2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]thiolane-2,4-dione?

The InChIKey is SAJSCBPULIICKD-LEPHDCDDSA-N. The full InChI is InChI=1S/C26H31NO5S.C25H29NO5S.C22H23NO5S.3C20H21NO4S.C20H19NO4S/c1-3-5-6-7-25(29)32-23(21-13-10-18(4-2)16-27-21)17-31-20-11-8-19(9-12-20)14-24-22(28)15-26(30)33-24;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;1-3-15-6-9-18(23-12-15)20(28-14(2)24)13-27-17-7-4-16(5-8-17)10-21-19(25)11-22(26)29-21;4*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/h8-13,16,23-24H,3-7,14-15,17H2,1-2H3;6-11,14,21-22H,5,12-13,15H2,1-4H3;4-9,12,20-21H,3,10-11,13H2,1-2H3;3*3-8,11,18-19,23H,2,9-10,12H2,1H3;3-8,11,19H,2,9-10,12H2,1H3/t23-,24?;21-,22?;20-,21?;2*18-,19?;;/m00110../s1.

What are the key properties of [(1S)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] acetate;[(1R)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] 2,2-dimethylpropanoate;[(1R)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] hexanoate;5-[[4-[(2R)-2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[(2S)-2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]thiolane-2,4-dione?

[(1S)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] acetate;[(1R)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] 2,2-dimethylpropanoate;[(1R)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] hexanoate;5-[[4-[(2R)-2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[(2S)-2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]thiolane-2,4-dione has a molecular weight of 2822.49 g/mol, XLogP of 24.75, 56 rotatable bonds, 3 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] acetate;[(1R)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] 2,2-dimethylpropanoate;[(1R)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] hexanoate;5-[[4-[(2R)-2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[(2S)-2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[2-(5-ethyl-2-pyridinyl)-2-oxoethoxy]phenyl]methyl]thiolane-2,4-dione is sourced from PubChem (CID 160779507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).