[2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] benzoate;[(1R)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(6-ethyl-3-pyridinyl)ethyl] 2,2-dimethylpropanoate;4-[(1S)-1-(6-ethyl-3-pyridinyl)-2-[4-[(2-methyl-3,5-dioxothiolan-2-yl)methyl]phenoxy]ethoxy]-4-oxobutanoic acid;[(1S)-1-(6-ethyl-3-pyridinyl)-2-[4-[(2-methyl-3,5-dioxothiolan-2-yl)methyl]phenoxy]ethyl] acetate;[(1R)-1-(6-ethyl-3-pyridinyl)-2-[4-[(2-methyl-3,5-dioxothiolan-2-yl)methyl]phenoxy]ethyl] acetate;[1-(6-ethyl-3-pyridinyl)-2-[4-[(2-methyl-3,5-dioxothiolan-2-yl)methyl]phenoxy]ethyl] benzoate

C151H158N6O32S6 — CID 158340348

About [2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] benzoate;[(1R)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(6-ethyl-3-pyridinyl)ethyl] 2,2-dimethylpropanoate;4-[(1S)-1-(6-ethyl-3-pyridinyl)-2-[4-[(2-methyl-3,5-dioxothiolan-2-yl)methyl]phenoxy]ethoxy]-4-oxobutanoic acid;[(1S)-1-(6-ethyl-3-pyridinyl)-2-[4-[(2-methyl-3,5-dioxothiolan-2-yl)methyl]phenoxy]ethyl] acetate;[(1R)-1-(6-ethyl-3-pyridinyl)-2-[4-[(2-methyl-3,5-dioxothiolan-2-yl)methyl]phenoxy]ethyl] acetate;[1-(6-ethyl-3-pyridinyl)-2-[4-[(2-methyl-3,5-dioxothiolan-2-yl)methyl]phenoxy]ethyl] benzoate

[2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] benzoate;[(1R)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(6-ethyl-3-pyridinyl)ethyl] 2,2-dimethylpropanoate;4-[(1S)-1-(6-ethyl-3-pyridinyl)-2-[4-[(2-methyl-3,5-dioxothiolan-2-yl)methyl]phenoxy]ethoxy]-4-oxobutanoic acid;[(1S)-1-(6-ethyl-3-pyridinyl)-2-[4-[(2-methyl-3,5-dioxothiolan-2-yl)methyl]phenoxy]ethyl] acetate;[(1R)-1-(6-ethyl-3-pyridinyl)-2-[4-[(2-methyl-3,5-dioxothiolan-2-yl)methyl]phenoxy]ethyl] acetate;[1-(6-ethyl-3-pyridinyl)-2-[4-[(2-methyl-3,5-dioxothiolan-2-yl)methyl]phenoxy]ethyl] benzoate (PubChem CID 158340348) has the molecular formula C151H158N6O32S6 and a molecular weight of 2761.34 g/mol. Its IUPAC name is [2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] benzoate;[(1R)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(6-ethyl-3-pyridinyl)ethyl] 2,2-dimethylpropanoate;4-[(1S)-1-(6-ethyl-3-pyridinyl)-2-[4-[(2-methyl-3,5-dioxothiolan-2-yl)methyl]phenoxy]ethoxy]-4-oxobutanoic acid;[(1S)-1-(6-ethyl-3-pyridinyl)-2-[4-[(2-methyl-3,5-dioxothiolan-2-yl)methyl]phenoxy]ethyl] acetate;[(1R)-1-(6-ethyl-3-pyridinyl)-2-[4-[(2-methyl-3,5-dioxothiolan-2-yl)methyl]phenoxy]ethyl] acetate;[1-(6-ethyl-3-pyridinyl)-2-[4-[(2-methyl-3,5-dioxothiolan-2-yl)methyl]phenoxy]ethyl] benzoate.

Molecular Properties

• Compound Name: [2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] benzoate;[(1R)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(6-ethyl-3-pyridinyl)ethyl] 2,2-dimethylpropanoate;4-[(1S)-1-(6-ethyl-3-pyridinyl)-2-[4-[(2-methyl-3,5-dioxothiolan-2-yl)methyl]phenoxy]ethoxy]-4-oxobutanoic acid;[(1S)-1-(6-ethyl-3-pyridinyl)-2-[4-[(2-methyl-3,5-dioxothiolan-2-yl)methyl]phenoxy]ethyl] acetate;[(1R)-1-(6-ethyl-3-pyridinyl)-2-[4-[(2-methyl-3,5-dioxothiolan-2-yl)methyl]phenoxy]ethyl] acetate;[1-(6-ethyl-3-pyridinyl)-2-[4-[(2-methyl-3,5-dioxothiolan-2-yl)methyl]phenoxy]ethyl] benzoate
• PubChem CID: 158340348
• Molecular Formula: C151H158N6O32S6
• Molecular Weight: 2761.34 g/mol
• Exact Mass: 2758.92
• IUPAC Name: [2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] benzoate;[(1R)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(6-ethyl-3-pyridinyl)ethyl] 2,2-dimethylpropanoate;4-[(1S)-1-(6-ethyl-3-pyridinyl)-2-[4-[(2-methyl-3,5-dioxothiolan-2-yl)methyl]phenoxy]ethoxy]-4-oxobutanoic acid;[(1S)-1-(6-ethyl-3-pyridinyl)-2-[4-[(2-methyl-3,5-dioxothiolan-2-yl)methyl]phenoxy]ethyl] acetate;[(1R)-1-(6-ethyl-3-pyridinyl)-2-[4-[(2-methyl-3,5-dioxothiolan-2-yl)methyl]phenoxy]ethyl] acetate;[1-(6-ethyl-3-pyridinyl)-2-[4-[(2-methyl-3,5-dioxothiolan-2-yl)methyl]phenoxy]ethyl] benzoate
• SMILES: CCc1ccc(C(COc2ccc(CC3(C)SC(=O)CC3=O)cc2)OC(=O)c2ccccc2)cn1.CCc1ccc(C(COc2ccc(CC3SC(=O)CC3=O)cc2)OC(=O)c2ccccc2)nc1.CCc1ccc([C@@H](COc2ccc(CC3(C)SC(=O)CC3=O)cc2)OC(=O)CCC(=O)O)cn1.CCc1ccc([C@@H](COc2ccc(CC3(C)SC(=O)CC3=O)cc2)OC(C)=O)cn1.CCc1ccc([C@H](COc2ccc(CC3(C)SC(=O)CC3=O)cc2)OC(C)=O)cn1.CCc1ccc([C@H](COc2ccc(CC3SC(=O)CC3=O)cc2)OC(=O)C(C)(C)C)cn1
• InChI: InChI=1S/C28H27NO5S.C27H25NO5S.C25H27NO7S.C25H29NO5S.2C23H25NO5S/c1-3-22-12-11-21(17-29-22)24(34-27(32)20-7-5-4-6-8-20)18-33-23-13-9-19(10-14-23)16-28(2)25(30)15-26(31)35-28;1-2-18-10-13-22(28-16-18)24(33-27(31)20-6-4-3-5-7-20)17-32-21-11-8-19(9-12-21)14-25-23(29)15-26(30)34-25;1-3-18-7-6-17(14-26-18)20(33-23(30)11-10-22(28)29)15-32-19-8-4-16(5-9-19)13-25(2)21(27)12-24(31)34-25;1-5-18-9-8-17(14-26-18)21(31-24(29)25(2,3)4)15-30-19-10-6-16(7-11-19)12-22-20(27)13-23(28)32-22;2*1-4-18-8-7-17(13-24-18)20(29-15(2)25)14-28-19-9-5-16(6-10-19)12-23(3)21(26)11-22(27)30-23/h4-14,17,24H,3,15-16,18H2,1-2H3;3-13,16,24-25H,2,14-15,17H2,1H3;4-9,14,20H,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/t;;20-,25?;21-,22?;2*20-,23?/m..1010/s1
• InChIKey: GRBWSILLZYHPCU-KNKNRKCKSA-N
• XLogP: 25.84
• TPSA: 532.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 43
• Rotatable Bonds: 53
• Heavy Atoms: 195
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2761.34
LogP ≤ 5	25.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	43

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 [2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] benzoate;[(1R)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(6-ethyl-3-pyridinyl)ethyl] 2,2-dimethylpropanoate;4-[(1S)-1-(6-ethyl-3-pyridinyl)-2-[4-[(2-methyl-3,5-dioxothiolan-2-yl)methyl]phenoxy]ethoxy]-4-oxobutanoic acid;[(1S)-1-(6-ethyl-3-pyridinyl)-2-[4-[(2-methyl-3,5-dioxothiolan-2-yl)methyl]phenoxy]ethyl] acetate;[(1R)-1-(6-ethyl-3-pyridinyl)-2-[4-[(2-methyl-3,5-dioxothiolan-2-yl)methyl]phenoxy]ethyl] acetate;[1-(6-ethyl-3-pyridinyl)-2-[4-[(2-methyl-3,5-dioxothiolan-2-yl)methyl]phenoxy]ethyl] benzoate?

The IUPAC name of [2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] benzoate;[(1R)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(6-ethyl-3-pyridinyl)ethyl] 2,2-dimethylpropanoate;4-[(1S)-1-(6-ethyl-3-pyridinyl)-2-[4-[(2-methyl-3,5-dioxothiolan-2-yl)methyl]phenoxy]ethoxy]-4-oxobutanoic acid;[(1S)-1-(6-ethyl-3-pyridinyl)-2-[4-[(2-methyl-3,5-dioxothiolan-2-yl)methyl]phenoxy]ethyl] acetate;[(1R)-1-(6-ethyl-3-pyridinyl)-2-[4-[(2-methyl-3,5-dioxothiolan-2-yl)methyl]phenoxy]ethyl] acetate;[1-(6-ethyl-3-pyridinyl)-2-[4-[(2-methyl-3,5-dioxothiolan-2-yl)methyl]phenoxy]ethyl] benzoate (CID 158340348) is [2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] benzoate;[(1R)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(6-ethyl-3-pyridinyl)ethyl] 2,2-dimethylpropanoate;4-[(1S)-1-(6-ethyl-3-pyridinyl)-2-[4-[(2-methyl-3,5-dioxothiolan-2-yl)methyl]phenoxy]ethoxy]-4-oxobutanoic acid;[(1S)-1-(6-ethyl-3-pyridinyl)-2-[4-[(2-methyl-3,5-dioxothiolan-2-yl)methyl]phenoxy]ethyl] acetate;[(1R)-1-(6-ethyl-3-pyridinyl)-2-[4-[(2-methyl-3,5-dioxothiolan-2-yl)methyl]phenoxy]ethyl] acetate;[1-(6-ethyl-3-pyridinyl)-2-[4-[(2-methyl-3,5-dioxothiolan-2-yl)methyl]phenoxy]ethyl] benzoate.

What is the SMILES notation for [2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] benzoate;[(1R)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(6-ethyl-3-pyridinyl)ethyl] 2,2-dimethylpropanoate;4-[(1S)-1-(6-ethyl-3-pyridinyl)-2-[4-[(2-methyl-3,5-dioxothiolan-2-yl)methyl]phenoxy]ethoxy]-4-oxobutanoic acid;[(1S)-1-(6-ethyl-3-pyridinyl)-2-[4-[(2-methyl-3,5-dioxothiolan-2-yl)methyl]phenoxy]ethyl] acetate;[(1R)-1-(6-ethyl-3-pyridinyl)-2-[4-[(2-methyl-3,5-dioxothiolan-2-yl)methyl]phenoxy]ethyl] acetate;[1-(6-ethyl-3-pyridinyl)-2-[4-[(2-methyl-3,5-dioxothiolan-2-yl)methyl]phenoxy]ethyl] benzoate?

The canonical SMILES for [2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] benzoate;[(1R)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(6-ethyl-3-pyridinyl)ethyl] 2,2-dimethylpropanoate;4-[(1S)-1-(6-ethyl-3-pyridinyl)-2-[4-[(2-methyl-3,5-dioxothiolan-2-yl)methyl]phenoxy]ethoxy]-4-oxobutanoic acid;[(1S)-1-(6-ethyl-3-pyridinyl)-2-[4-[(2-methyl-3,5-dioxothiolan-2-yl)methyl]phenoxy]ethyl] acetate;[(1R)-1-(6-ethyl-3-pyridinyl)-2-[4-[(2-methyl-3,5-dioxothiolan-2-yl)methyl]phenoxy]ethyl] acetate;[1-(6-ethyl-3-pyridinyl)-2-[4-[(2-methyl-3,5-dioxothiolan-2-yl)methyl]phenoxy]ethyl] benzoate is CCc1ccc(C(COc2ccc(CC3(C)SC(=O)CC3=O)cc2)OC(=O)c2ccccc2)cn1.CCc1ccc(C(COc2ccc(CC3SC(=O)CC3=O)cc2)OC(=O)c2ccccc2)nc1.CCc1ccc([C@@H](COc2ccc(CC3(C)SC(=O)CC3=O)cc2)OC(=O)CCC(=O)O)cn1.CCc1ccc([C@@H](COc2ccc(CC3(C)SC(=O)CC3=O)cc2)OC(C)=O)cn1.CCc1ccc([C@H](COc2ccc(CC3(C)SC(=O)CC3=O)cc2)OC(C)=O)cn1.CCc1ccc([C@H](COc2ccc(CC3SC(=O)CC3=O)cc2)OC(=O)C(C)(C)C)cn1.

What is the InChIKey of [2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] benzoate;[(1R)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(6-ethyl-3-pyridinyl)ethyl] 2,2-dimethylpropanoate;4-[(1S)-1-(6-ethyl-3-pyridinyl)-2-[4-[(2-methyl-3,5-dioxothiolan-2-yl)methyl]phenoxy]ethoxy]-4-oxobutanoic acid;[(1S)-1-(6-ethyl-3-pyridinyl)-2-[4-[(2-methyl-3,5-dioxothiolan-2-yl)methyl]phenoxy]ethyl] acetate;[(1R)-1-(6-ethyl-3-pyridinyl)-2-[4-[(2-methyl-3,5-dioxothiolan-2-yl)methyl]phenoxy]ethyl] acetate;[1-(6-ethyl-3-pyridinyl)-2-[4-[(2-methyl-3,5-dioxothiolan-2-yl)methyl]phenoxy]ethyl] benzoate?

The InChIKey is GRBWSILLZYHPCU-KNKNRKCKSA-N. The full InChI is InChI=1S/C28H27NO5S.C27H25NO5S.C25H27NO7S.C25H29NO5S.2C23H25NO5S/c1-3-22-12-11-21(17-29-22)24(34-27(32)20-7-5-4-6-8-20)18-33-23-13-9-19(10-14-23)16-28(2)25(30)15-26(31)35-28;1-2-18-10-13-22(28-16-18)24(33-27(31)20-6-4-3-5-7-20)17-32-21-11-8-19(9-12-21)14-25-23(29)15-26(30)34-25;1-3-18-7-6-17(14-26-18)20(33-23(30)11-10-22(28)29)15-32-19-8-4-16(5-9-19)13-25(2)21(27)12-24(31)34-25;1-5-18-9-8-17(14-26-18)21(31-24(29)25(2,3)4)15-30-19-10-6-16(7-11-19)12-22-20(27)13-23(28)32-22;2*1-4-18-8-7-17(13-24-18)20(29-15(2)25)14-28-19-9-5-16(6-10-19)12-23(3)21(26)11-22(27)30-23/h4-14,17,24H,3,15-16,18H2,1-2H3;3-13,16,24-25H,2,14-15,17H2,1H3;4-9,14,20H,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/t;;20-,25?;21-,22?;2*20-,23?/m..1010/s1.

What are the key properties of [2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] benzoate;[(1R)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(6-ethyl-3-pyridinyl)ethyl] 2,2-dimethylpropanoate;4-[(1S)-1-(6-ethyl-3-pyridinyl)-2-[4-[(2-methyl-3,5-dioxothiolan-2-yl)methyl]phenoxy]ethoxy]-4-oxobutanoic acid;[(1S)-1-(6-ethyl-3-pyridinyl)-2-[4-[(2-methyl-3,5-dioxothiolan-2-yl)methyl]phenoxy]ethyl] acetate;[(1R)-1-(6-ethyl-3-pyridinyl)-2-[4-[(2-methyl-3,5-dioxothiolan-2-yl)methyl]phenoxy]ethyl] acetate;[1-(6-ethyl-3-pyridinyl)-2-[4-[(2-methyl-3,5-dioxothiolan-2-yl)methyl]phenoxy]ethyl] benzoate?

[2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] benzoate;[(1R)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(6-ethyl-3-pyridinyl)ethyl] 2,2-dimethylpropanoate;4-[(1S)-1-(6-ethyl-3-pyridinyl)-2-[4-[(2-methyl-3,5-dioxothiolan-2-yl)methyl]phenoxy]ethoxy]-4-oxobutanoic acid;[(1S)-1-(6-ethyl-3-pyridinyl)-2-[4-[(2-methyl-3,5-dioxothiolan-2-yl)methyl]phenoxy]ethyl] acetate;[(1R)-1-(6-ethyl-3-pyridinyl)-2-[4-[(2-methyl-3,5-dioxothiolan-2-yl)methyl]phenoxy]ethyl] acetate;[1-(6-ethyl-3-pyridinyl)-2-[4-[(2-methyl-3,5-dioxothiolan-2-yl)methyl]phenoxy]ethyl] benzoate has a molecular weight of 2761.34 g/mol, XLogP of 25.84, 53 rotatable bonds, 1 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] benzoate;[(1R)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(6-ethyl-3-pyridinyl)ethyl] 2,2-dimethylpropanoate;4-[(1S)-1-(6-ethyl-3-pyridinyl)-2-[4-[(2-methyl-3,5-dioxothiolan-2-yl)methyl]phenoxy]ethoxy]-4-oxobutanoic acid;[(1S)-1-(6-ethyl-3-pyridinyl)-2-[4-[(2-methyl-3,5-dioxothiolan-2-yl)methyl]phenoxy]ethyl] acetate;[(1R)-1-(6-ethyl-3-pyridinyl)-2-[4-[(2-methyl-3,5-dioxothiolan-2-yl)methyl]phenoxy]ethyl] acetate;[1-(6-ethyl-3-pyridinyl)-2-[4-[(2-methyl-3,5-dioxothiolan-2-yl)methyl]phenoxy]ethyl] benzoate is sourced from PubChem (CID 158340348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).