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

C128H137N5O25S5 — CID 159683209

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

[(1S)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(6-ethyl-3-pyridinyl)ethyl] acetate;[2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] benzoate;[2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(6-ethyl-3-pyridinyl)ethyl] benzoate;[(1R)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(6-ethyl-3-pyridinyl)ethyl] 2,2-dimethylpropanoate;[(1R)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(6-ethyl-3-pyridinyl)ethyl] hexanoate;methane (PubChem CID 159683209) has the molecular formula C128H137N5O25S5 and a molecular weight of 2305.85 g/mol. Its IUPAC name is [(1S)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(6-ethyl-3-pyridinyl)ethyl] acetate;[2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] benzoate;[2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(6-ethyl-3-pyridinyl)ethyl] benzoate;[(1R)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(6-ethyl-3-pyridinyl)ethyl] 2,2-dimethylpropanoate;[(1R)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(6-ethyl-3-pyridinyl)ethyl] hexanoate;methane.

Molecular Properties

• Compound Name: [(1S)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(6-ethyl-3-pyridinyl)ethyl] acetate;[2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] benzoate;[2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(6-ethyl-3-pyridinyl)ethyl] benzoate;[(1R)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(6-ethyl-3-pyridinyl)ethyl] 2,2-dimethylpropanoate;[(1R)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(6-ethyl-3-pyridinyl)ethyl] hexanoate;methane
• PubChem CID: 159683209
• Molecular Formula: C128H137N5O25S5
• Molecular Weight: 2305.85 g/mol
• Exact Mass: 2303.82
• IUPAC Name: [(1S)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(6-ethyl-3-pyridinyl)ethyl] acetate;[2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] benzoate;[2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(6-ethyl-3-pyridinyl)ethyl] benzoate;[(1R)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(6-ethyl-3-pyridinyl)ethyl] 2,2-dimethylpropanoate;[(1R)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(6-ethyl-3-pyridinyl)ethyl] hexanoate;methane
• SMILES: C.CCCCCC(=O)O[C@@H](COc1ccc(CC2SC(=O)CC2=O)cc1)c1ccc(CC)nc1.CCc1ccc(C(COc2ccc(CC3SC(=O)CC3=O)cc2)OC(=O)c2ccccc2)cn1.CCc1ccc(C(COc2ccc(CC3SC(=O)CC3=O)cc2)OC(=O)c2ccccc2)nc1.CCc1ccc([C@@H](COc2ccc(CC3SC(=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/2C27H25NO5S.C26H31NO5S.C25H29NO5S.C22H23NO5S.CH4/c1-2-21-11-10-20(16-28-21)24(33-27(31)19-6-4-3-5-7-19)17-32-22-12-8-18(9-13-22)14-25-23(29)15-26(30)34-25;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;1-3-5-6-7-25(29)32-23(19-10-11-20(4-2)27-16-19)17-31-21-12-8-18(9-13-21)14-24-22(28)15-26(30)33-24;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;1-3-17-7-6-16(12-23-17)20(28-14(2)24)13-27-18-8-4-15(5-9-18)10-21-19(25)11-22(26)29-21;/h2*3-13,16,24-25H,2,14-15,17H2,1H3;8-13,16,23-24H,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;1H4/t;;23-,24?;21-,22?;20-,21?;/m..001./s1
• InChIKey: MVLPEKWWFKAMAW-JWDQSLITSA-N
• XLogP: 23.17
• TPSA: 412.80 Ų
• H-Bond Acceptors: 35
• Rotatable Bonds: 46
• Heavy Atoms: 163
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2305.85
LogP ≤ 5	23.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	35

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

The IUPAC name of [(1S)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(6-ethyl-3-pyridinyl)ethyl] acetate;[2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] benzoate;[2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(6-ethyl-3-pyridinyl)ethyl] benzoate;[(1R)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(6-ethyl-3-pyridinyl)ethyl] 2,2-dimethylpropanoate;[(1R)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(6-ethyl-3-pyridinyl)ethyl] hexanoate;methane (CID 159683209) is [(1S)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(6-ethyl-3-pyridinyl)ethyl] acetate;[2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] benzoate;[2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(6-ethyl-3-pyridinyl)ethyl] benzoate;[(1R)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(6-ethyl-3-pyridinyl)ethyl] 2,2-dimethylpropanoate;[(1R)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(6-ethyl-3-pyridinyl)ethyl] hexanoate;methane.

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

The canonical SMILES for [(1S)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(6-ethyl-3-pyridinyl)ethyl] acetate;[2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] benzoate;[2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(6-ethyl-3-pyridinyl)ethyl] benzoate;[(1R)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(6-ethyl-3-pyridinyl)ethyl] 2,2-dimethylpropanoate;[(1R)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(6-ethyl-3-pyridinyl)ethyl] hexanoate;methane is C.CCCCCC(=O)O[C@@H](COc1ccc(CC2SC(=O)CC2=O)cc1)c1ccc(CC)nc1.CCc1ccc(C(COc2ccc(CC3SC(=O)CC3=O)cc2)OC(=O)c2ccccc2)cn1.CCc1ccc(C(COc2ccc(CC3SC(=O)CC3=O)cc2)OC(=O)c2ccccc2)nc1.CCc1ccc([C@@H](COc2ccc(CC3SC(=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 [(1S)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(6-ethyl-3-pyridinyl)ethyl] acetate;[2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] benzoate;[2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(6-ethyl-3-pyridinyl)ethyl] benzoate;[(1R)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(6-ethyl-3-pyridinyl)ethyl] 2,2-dimethylpropanoate;[(1R)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(6-ethyl-3-pyridinyl)ethyl] hexanoate;methane?

The InChIKey is MVLPEKWWFKAMAW-JWDQSLITSA-N. The full InChI is InChI=1S/2C27H25NO5S.C26H31NO5S.C25H29NO5S.C22H23NO5S.CH4/c1-2-21-11-10-20(16-28-21)24(33-27(31)19-6-4-3-5-7-19)17-32-22-12-8-18(9-13-22)14-25-23(29)15-26(30)34-25;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;1-3-5-6-7-25(29)32-23(19-10-11-20(4-2)27-16-19)17-31-21-12-8-18(9-13-21)14-24-22(28)15-26(30)33-24;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;1-3-17-7-6-16(12-23-17)20(28-14(2)24)13-27-18-8-4-15(5-9-18)10-21-19(25)11-22(26)29-21;/h2*3-13,16,24-25H,2,14-15,17H2,1H3;8-13,16,23-24H,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;1H4/t;;23-,24?;21-,22?;20-,21?;/m..001./s1.

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

[(1S)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(6-ethyl-3-pyridinyl)ethyl] acetate;[2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] benzoate;[2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(6-ethyl-3-pyridinyl)ethyl] benzoate;[(1R)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(6-ethyl-3-pyridinyl)ethyl] 2,2-dimethylpropanoate;[(1R)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(6-ethyl-3-pyridinyl)ethyl] hexanoate;methane has a molecular weight of 2305.85 g/mol, XLogP of 23.17, 46 rotatable bonds, 0 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(6-ethyl-3-pyridinyl)ethyl] acetate;[2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] benzoate;[2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(6-ethyl-3-pyridinyl)ethyl] benzoate;[(1R)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(6-ethyl-3-pyridinyl)ethyl] 2,2-dimethylpropanoate;[(1R)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(6-ethyl-3-pyridinyl)ethyl] hexanoate;methane is sourced from PubChem (CID 159683209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).