5-[[4-[2-[amino(pyridin-2-yl)amino]ethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methoxy]phenyl]methyl]thiolane-2,4-dione

C63H68N4O11S3 — CID 158207998

About 5-[[4-[2-[amino(pyridin-2-yl)amino]ethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methoxy]phenyl]methyl]thiolane-2,4-dione

5-[[4-[2-[amino(pyridin-2-yl)amino]ethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methoxy]phenyl]methyl]thiolane-2,4-dione (PubChem CID 158207998) has the molecular formula C63H68N4O11S3 and a molecular weight of 1153.45 g/mol. Its IUPAC name is 5-[[4-[2-[amino(pyridin-2-yl)amino]ethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methoxy]phenyl]methyl]thiolane-2,4-dione.

Molecular Properties

• Compound Name: 5-[[4-[2-[amino(pyridin-2-yl)amino]ethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methoxy]phenyl]methyl]thiolane-2,4-dione
• PubChem CID: 158207998
• Molecular Formula: C63H68N4O11S3
• Molecular Weight: 1153.45 g/mol
• Exact Mass: 1152.40
• IUPAC Name: 5-[[4-[2-[amino(pyridin-2-yl)amino]ethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methoxy]phenyl]methyl]thiolane-2,4-dione
• SMILES: CCc1ccc(CCOc2ccc(CC3SC(=O)CC3=O)cc2)nc1.Cc1c(C)c2c(c(C)c1O)CCC(C)(COc1ccc(CC3SC(=O)CC3=O)cc1)O2.NN(CCOc1ccc(CC2SC(=O)CC2=O)cc1)c1ccccn1
• InChI: InChI=1S/C25H28O5S.C20H21NO3S.C18H19N3O3S/c1-14-15(2)24-19(16(3)23(14)28)9-10-25(4,30-24)13-29-18-7-5-17(6-8-18)11-21-20(26)12-22(27)31-21;1-2-14-3-6-16(21-13-14)9-10-24-17-7-4-15(5-8-17)11-19-18(22)12-20(23)25-19;19-21(17-3-1-2-8-20-17)9-10-24-14-6-4-13(5-7-14)11-16-15(22)12-18(23)25-16/h5-8,21,28H,9-13H2,1-4H3;3-8,13,19H,2,9-12H2,1H3;1-8,16H,9-12,19H2
• InChIKey: GBSOLFARILNJDB-UHFFFAOYSA-N
• XLogP: 10.02
• TPSA: 214.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 19
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1153.45
LogP ≤ 5	10.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[2-[amino(pyridin-2-yl)amino]ethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methoxy]phenyl]methyl]thiolane-2,4-dione?

The IUPAC name of 5-[[4-[2-[amino(pyridin-2-yl)amino]ethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methoxy]phenyl]methyl]thiolane-2,4-dione (CID 158207998) is 5-[[4-[2-[amino(pyridin-2-yl)amino]ethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methoxy]phenyl]methyl]thiolane-2,4-dione.

What is the SMILES notation for 5-[[4-[2-[amino(pyridin-2-yl)amino]ethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methoxy]phenyl]methyl]thiolane-2,4-dione?

The canonical SMILES for 5-[[4-[2-[amino(pyridin-2-yl)amino]ethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methoxy]phenyl]methyl]thiolane-2,4-dione is CCc1ccc(CCOc2ccc(CC3SC(=O)CC3=O)cc2)nc1.Cc1c(C)c2c(c(C)c1O)CCC(C)(COc1ccc(CC3SC(=O)CC3=O)cc1)O2.NN(CCOc1ccc(CC2SC(=O)CC2=O)cc1)c1ccccn1.

What is the InChIKey of 5-[[4-[2-[amino(pyridin-2-yl)amino]ethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methoxy]phenyl]methyl]thiolane-2,4-dione?

The InChIKey is GBSOLFARILNJDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28O5S.C20H21NO3S.C18H19N3O3S/c1-14-15(2)24-19(16(3)23(14)28)9-10-25(4,30-24)13-29-18-7-5-17(6-8-18)11-21-20(26)12-22(27)31-21;1-2-14-3-6-16(21-13-14)9-10-24-17-7-4-15(5-8-17)11-19-18(22)12-20(23)25-19;19-21(17-3-1-2-8-20-17)9-10-24-14-6-4-13(5-7-14)11-16-15(22)12-18(23)25-16/h5-8,21,28H,9-13H2,1-4H3;3-8,13,19H,2,9-12H2,1H3;1-8,16H,9-12,19H2.

What are the key properties of 5-[[4-[2-[amino(pyridin-2-yl)amino]ethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methoxy]phenyl]methyl]thiolane-2,4-dione?

5-[[4-[2-[amino(pyridin-2-yl)amino]ethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methoxy]phenyl]methyl]thiolane-2,4-dione has a molecular weight of 1153.45 g/mol, XLogP of 10.02, 19 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[2-[amino(pyridin-2-yl)amino]ethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]thiolane-2,4-dione;5-[[4-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methoxy]phenyl]methyl]thiolane-2,4-dione is sourced from PubChem (CID 158207998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).