[4-[(3,5-dioxothiolan-2-yl)methyl]phenyl]methyl 4-methoxybenzoate;5-[[4-[(2S)-2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[(2R)-2-hydroxy-2-(3-methoxyphenyl)ethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[(2S)-2-hydroxy-2-(3-methoxyphenyl)ethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[(2R)-2-hydroxy-2-(4-methoxyphenyl)ethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[(2S)-2-hydroxy-2-(4-methoxyphenyl)ethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl]methyl]thiolane-2,4-dione

C140H137NO34S7 — CID 158852160

About [4-[(3,5-dioxothiolan-2-yl)methyl]phenyl]methyl 4-methoxybenzoate;5-[[4-[(2S)-2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[(2R)-2-hydroxy-2-(3-methoxyphenyl)ethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[(2S)-2-hydroxy-2-(3-methoxyphenyl)ethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[(2R)-2-hydroxy-2-(4-methoxyphenyl)ethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[(2S)-2-hydroxy-2-(4-methoxyphenyl)ethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl]methyl]thiolane-2,4-dione

[4-[(3,5-dioxothiolan-2-yl)methyl]phenyl]methyl 4-methoxybenzoate;5-[[4-[(2S)-2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[(2R)-2-hydroxy-2-(3-methoxyphenyl)ethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[(2S)-2-hydroxy-2-(3-methoxyphenyl)ethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[(2R)-2-hydroxy-2-(4-methoxyphenyl)ethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[(2S)-2-hydroxy-2-(4-methoxyphenyl)ethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl]methyl]thiolane-2,4-dione (PubChem CID 158852160) has the molecular formula C140H137NO34S7 and a molecular weight of 2602.08 g/mol. Its IUPAC name is [4-[(3,5-dioxothiolan-2-yl)methyl]phenyl]methyl 4-methoxybenzoate;5-[[4-[(2S)-2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[(2R)-2-hydroxy-2-(3-methoxyphenyl)ethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[(2S)-2-hydroxy-2-(3-methoxyphenyl)ethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[(2R)-2-hydroxy-2-(4-methoxyphenyl)ethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[(2S)-2-hydroxy-2-(4-methoxyphenyl)ethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl]methyl]thiolane-2,4-dione.

Molecular Properties

• Compound Name: [4-[(3,5-dioxothiolan-2-yl)methyl]phenyl]methyl 4-methoxybenzoate;5-[[4-[(2S)-2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[(2R)-2-hydroxy-2-(3-methoxyphenyl)ethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[(2S)-2-hydroxy-2-(3-methoxyphenyl)ethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[(2R)-2-hydroxy-2-(4-methoxyphenyl)ethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[(2S)-2-hydroxy-2-(4-methoxyphenyl)ethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl]methyl]thiolane-2,4-dione
• PubChem CID: 158852160
• Molecular Formula: C140H137NO34S7
• Molecular Weight: 2602.08 g/mol
• Exact Mass: 2599.71
• IUPAC Name: [4-[(3,5-dioxothiolan-2-yl)methyl]phenyl]methyl 4-methoxybenzoate;5-[[4-[(2S)-2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[(2R)-2-hydroxy-2-(3-methoxyphenyl)ethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[(2S)-2-hydroxy-2-(3-methoxyphenyl)ethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[(2R)-2-hydroxy-2-(4-methoxyphenyl)ethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[(2S)-2-hydroxy-2-(4-methoxyphenyl)ethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl]methyl]thiolane-2,4-dione
• SMILES: CCc1ccc([C@H](O)COc2ccc(CC3SC(=O)CC3=O)cc2)nc1.COc1ccc(C(=O)OCc2ccc(CC3SC(=O)CC3=O)cc2)cc1.COc1ccc([C@@H](O)COc2ccc(CC3SC(=O)CC3=O)cc2)cc1.COc1ccc([C@H](O)COc2ccc(CC3SC(=O)CC3=O)cc2)cc1.COc1cccc(C(=O)COc2ccc(CC3SC(=O)CC3=O)cc2)c1.COc1cccc([C@@H](O)COc2ccc(CC3SC(=O)CC3=O)cc2)c1.COc1cccc([C@H](O)COc2ccc(CC3SC(=O)CC3=O)cc2)c1
• InChI: InChI=1S/C20H21NO4S.2C20H20O5S.C20H18O5S.2C20H20O5S.C20H18O5S/c1-2-13-5-8-16(21-11-13)18(23)12-25-15-6-3-14(4-7-15)9-19-17(22)10-20(24)26-19;2*1-24-15-8-4-14(5-9-15)18(22)12-25-16-6-2-13(3-7-16)10-19-17(21)11-20(23)26-19;1-24-16-8-6-15(7-9-16)20(23)25-12-14-4-2-13(3-5-14)10-18-17(21)11-19(22)26-18;3*1-24-16-4-2-3-14(10-16)18(22)12-25-15-7-5-13(6-8-15)9-19-17(21)11-20(23)26-19/h3-8,11,18-19,23H,2,9-10,12H2,1H3;2*2-9,18-19,22H,10-12H2,1H3;2-9,18H,10-12H2,1H3;2*2-8,10,18-19,22H,9,11-12H2,1H3;2-8,10,19H,9,11-12H2,1H3/t3*18-,19?;;2*18-,19?;/m110.10./s1
• InChIKey: IZPCJIDSKLLYHC-VDIYJUQKSA-N
• XLogP: 21.00
• TPSA: 507.15 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 42
• Rotatable Bonds: 48
• Heavy Atoms: 182
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2602.08
LogP ≤ 5	21.00
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[(3,5-dioxothiolan-2-yl)methyl]phenyl]methyl 4-methoxybenzoate;5-[[4-[(2S)-2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[(2R)-2-hydroxy-2-(3-methoxyphenyl)ethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[(2S)-2-hydroxy-2-(3-methoxyphenyl)ethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[(2R)-2-hydroxy-2-(4-methoxyphenyl)ethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[(2S)-2-hydroxy-2-(4-methoxyphenyl)ethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl]methyl]thiolane-2,4-dione?

The IUPAC name of [4-[(3,5-dioxothiolan-2-yl)methyl]phenyl]methyl 4-methoxybenzoate;5-[[4-[(2S)-2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[(2R)-2-hydroxy-2-(3-methoxyphenyl)ethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[(2S)-2-hydroxy-2-(3-methoxyphenyl)ethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[(2R)-2-hydroxy-2-(4-methoxyphenyl)ethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[(2S)-2-hydroxy-2-(4-methoxyphenyl)ethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl]methyl]thiolane-2,4-dione (CID 158852160) is [4-[(3,5-dioxothiolan-2-yl)methyl]phenyl]methyl 4-methoxybenzoate;5-[[4-[(2S)-2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[(2R)-2-hydroxy-2-(3-methoxyphenyl)ethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[(2S)-2-hydroxy-2-(3-methoxyphenyl)ethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[(2R)-2-hydroxy-2-(4-methoxyphenyl)ethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[(2S)-2-hydroxy-2-(4-methoxyphenyl)ethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl]methyl]thiolane-2,4-dione.

What is the SMILES notation for [4-[(3,5-dioxothiolan-2-yl)methyl]phenyl]methyl 4-methoxybenzoate;5-[[4-[(2S)-2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[(2R)-2-hydroxy-2-(3-methoxyphenyl)ethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[(2S)-2-hydroxy-2-(3-methoxyphenyl)ethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[(2R)-2-hydroxy-2-(4-methoxyphenyl)ethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[(2S)-2-hydroxy-2-(4-methoxyphenyl)ethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl]methyl]thiolane-2,4-dione?

The canonical SMILES for [4-[(3,5-dioxothiolan-2-yl)methyl]phenyl]methyl 4-methoxybenzoate;5-[[4-[(2S)-2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[(2R)-2-hydroxy-2-(3-methoxyphenyl)ethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[(2S)-2-hydroxy-2-(3-methoxyphenyl)ethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[(2R)-2-hydroxy-2-(4-methoxyphenyl)ethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[(2S)-2-hydroxy-2-(4-methoxyphenyl)ethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl]methyl]thiolane-2,4-dione is CCc1ccc([C@H](O)COc2ccc(CC3SC(=O)CC3=O)cc2)nc1.COc1ccc(C(=O)OCc2ccc(CC3SC(=O)CC3=O)cc2)cc1.COc1ccc([C@@H](O)COc2ccc(CC3SC(=O)CC3=O)cc2)cc1.COc1ccc([C@H](O)COc2ccc(CC3SC(=O)CC3=O)cc2)cc1.COc1cccc(C(=O)COc2ccc(CC3SC(=O)CC3=O)cc2)c1.COc1cccc([C@@H](O)COc2ccc(CC3SC(=O)CC3=O)cc2)c1.COc1cccc([C@H](O)COc2ccc(CC3SC(=O)CC3=O)cc2)c1.

What is the InChIKey of [4-[(3,5-dioxothiolan-2-yl)methyl]phenyl]methyl 4-methoxybenzoate;5-[[4-[(2S)-2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[(2R)-2-hydroxy-2-(3-methoxyphenyl)ethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[(2S)-2-hydroxy-2-(3-methoxyphenyl)ethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[(2R)-2-hydroxy-2-(4-methoxyphenyl)ethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[(2S)-2-hydroxy-2-(4-methoxyphenyl)ethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl]methyl]thiolane-2,4-dione?

The InChIKey is IZPCJIDSKLLYHC-VDIYJUQKSA-N. The full InChI is InChI=1S/C20H21NO4S.2C20H20O5S.C20H18O5S.2C20H20O5S.C20H18O5S/c1-2-13-5-8-16(21-11-13)18(23)12-25-15-6-3-14(4-7-15)9-19-17(22)10-20(24)26-19;2*1-24-15-8-4-14(5-9-15)18(22)12-25-16-6-2-13(3-7-16)10-19-17(21)11-20(23)26-19;1-24-16-8-6-15(7-9-16)20(23)25-12-14-4-2-13(3-5-14)10-18-17(21)11-19(22)26-18;3*1-24-16-4-2-3-14(10-16)18(22)12-25-15-7-5-13(6-8-15)9-19-17(21)11-20(23)26-19/h3-8,11,18-19,23H,2,9-10,12H2,1H3;2*2-9,18-19,22H,10-12H2,1H3;2-9,18H,10-12H2,1H3;2*2-8,10,18-19,22H,9,11-12H2,1H3;2-8,10,19H,9,11-12H2,1H3/t3*18-,19?;;2*18-,19?;/m110.10./s1.

What are the key properties of [4-[(3,5-dioxothiolan-2-yl)methyl]phenyl]methyl 4-methoxybenzoate;5-[[4-[(2S)-2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[(2R)-2-hydroxy-2-(3-methoxyphenyl)ethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[(2S)-2-hydroxy-2-(3-methoxyphenyl)ethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[(2R)-2-hydroxy-2-(4-methoxyphenyl)ethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[(2S)-2-hydroxy-2-(4-methoxyphenyl)ethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl]methyl]thiolane-2,4-dione?

[4-[(3,5-dioxothiolan-2-yl)methyl]phenyl]methyl 4-methoxybenzoate;5-[[4-[(2S)-2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[(2R)-2-hydroxy-2-(3-methoxyphenyl)ethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[(2S)-2-hydroxy-2-(3-methoxyphenyl)ethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[(2R)-2-hydroxy-2-(4-methoxyphenyl)ethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[(2S)-2-hydroxy-2-(4-methoxyphenyl)ethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl]methyl]thiolane-2,4-dione has a molecular weight of 2602.08 g/mol, XLogP of 21.00, 48 rotatable bonds, 5 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(3,5-dioxothiolan-2-yl)methyl]phenyl]methyl 4-methoxybenzoate;5-[[4-[(2S)-2-(5-ethyl-2-pyridinyl)-2-hydroxyethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[(2R)-2-hydroxy-2-(3-methoxyphenyl)ethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[(2S)-2-hydroxy-2-(3-methoxyphenyl)ethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[(2R)-2-hydroxy-2-(4-methoxyphenyl)ethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[(2S)-2-hydroxy-2-(4-methoxyphenyl)ethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl]methyl]thiolane-2,4-dione is sourced from PubChem (CID 158852160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).