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

C162H175N7O32S7 — CID 158881019

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

[(1S)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] acetate;[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-(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]-5-methylthiolane-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-oxoethoxy]phenyl]methyl]thiolane-2,4-dione;methane (PubChem CID 158881019) has the molecular formula C162H175N7O32S7 and a molecular weight of 2956.67 g/mol. Its IUPAC name is [(1S)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] acetate;[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-(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]-5-methylthiolane-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-oxoethoxy]phenyl]methyl]thiolane-2,4-dione;methane.

Molecular Properties

• Compound Name: [(1S)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] acetate;[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-(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]-5-methylthiolane-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-oxoethoxy]phenyl]methyl]thiolane-2,4-dione;methane
• PubChem CID: 158881019
• Molecular Formula: C162H175N7O32S7
• Molecular Weight: 2956.67 g/mol
• Exact Mass: 2954.03
• IUPAC Name: [(1S)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] acetate;[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-(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]-5-methylthiolane-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-oxoethoxy]phenyl]methyl]thiolane-2,4-dione;methane
• SMILES: C.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(COc2ccc(CC3SC(=O)CC3=O)cc2)OC(=O)c2ccccc2)nc1.CCc1ccc([C@@H](COc2ccc(CC3SC(=O)CC3=O)cc2)OC(C)=O)nc1.CCc1ccc([C@@H](O)COc2ccc(CC3(C)SC(=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/C27H25NO5S.C26H31NO5S.C25H29NO5S.C22H23NO5S.C21H23NO4S.C20H21NO4S.C20H19NO4S.CH4/c1-2-18-10-13-22(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(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;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*1-2-13-5-8-16(21-11-13)18(23)12-25-15-6-3-14(4-7-15)9-19-17(22)10-20(24)26-19;/h3-13,16,24-25H,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;4-9,12,18,23H,3,10-11,13H2,1-2H3;3-8,11,18-19,23H,2,9-10,12H2,1H3;3-8,11,19H,2,9-10,12H2,1H3;1H4/t;23-,24?;21-,22?;20-,21?;18-,21?;18-,19?;;/m.00101../s1
• InChIKey: JDAHOBFQDCZOTR-SLHSVHCOSA-N
• XLogP: 27.64
• TPSA: 556.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 46
• Rotatable Bonds: 58
• Heavy Atoms: 208
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2956.67
LogP ≤ 5	27.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	46

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;[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-(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]-5-methylthiolane-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-oxoethoxy]phenyl]methyl]thiolane-2,4-dione;methane?

The IUPAC name of [(1S)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] acetate;[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-(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]-5-methylthiolane-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-oxoethoxy]phenyl]methyl]thiolane-2,4-dione;methane (CID 158881019) is [(1S)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] acetate;[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-(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]-5-methylthiolane-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-oxoethoxy]phenyl]methyl]thiolane-2,4-dione;methane.

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

The canonical SMILES for [(1S)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] acetate;[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-(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]-5-methylthiolane-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-oxoethoxy]phenyl]methyl]thiolane-2,4-dione;methane is C.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(COc2ccc(CC3SC(=O)CC3=O)cc2)OC(=O)c2ccccc2)nc1.CCc1ccc([C@@H](COc2ccc(CC3SC(=O)CC3=O)cc2)OC(C)=O)nc1.CCc1ccc([C@@H](O)COc2ccc(CC3(C)SC(=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;[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-(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]-5-methylthiolane-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-oxoethoxy]phenyl]methyl]thiolane-2,4-dione;methane?

The InChIKey is JDAHOBFQDCZOTR-SLHSVHCOSA-N. The full InChI is InChI=1S/C27H25NO5S.C26H31NO5S.C25H29NO5S.C22H23NO5S.C21H23NO4S.C20H21NO4S.C20H19NO4S.CH4/c1-2-18-10-13-22(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(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;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*1-2-13-5-8-16(21-11-13)18(23)12-25-15-6-3-14(4-7-15)9-19-17(22)10-20(24)26-19;/h3-13,16,24-25H,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;4-9,12,18,23H,3,10-11,13H2,1-2H3;3-8,11,18-19,23H,2,9-10,12H2,1H3;3-8,11,19H,2,9-10,12H2,1H3;1H4/t;23-,24?;21-,22?;20-,21?;18-,21?;18-,19?;;/m.00101../s1.

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

[(1S)-2-[4-[(3,5-dioxothiolan-2-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] acetate;[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-(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]-5-methylthiolane-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-oxoethoxy]phenyl]methyl]thiolane-2,4-dione;methane has a molecular weight of 2956.67 g/mol, XLogP of 27.64, 58 rotatable bonds, 2 hydrogen bond donors, and 46 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;[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-(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]-5-methylthiolane-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-oxoethoxy]phenyl]methyl]thiolane-2,4-dione;methane is sourced from PubChem (CID 158881019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).