2-[[4-[2-(3-ethyl-4-methyl-6-oxo-2-sulfanylidenepyrimidin-1-yl)ethoxy]phenyl]methyl-(4-methoxyphenoxy)carbonylamino]acetic acid

C26H29N3O7S — CID 87833880

About 2-[[4-[2-(3-ethyl-4-methyl-6-oxo-2-sulfanylidenepyrimidin-1-yl)ethoxy]phenyl]methyl-(4-methoxyphenoxy)carbonylamino]acetic acid

2-[[4-[2-(3-ethyl-4-methyl-6-oxo-2-sulfanylidenepyrimidin-1-yl)ethoxy]phenyl]methyl-(4-methoxyphenoxy)carbonylamino]acetic acid (PubChem CID 87833880) has the molecular formula C26H29N3O7S and a molecular weight of 527.60 g/mol. Its IUPAC name is 2-[[4-[2-(3-ethyl-4-methyl-6-oxo-2-sulfanylidenepyrimidin-1-yl)ethoxy]phenyl]methyl-(4-methoxyphenoxy)carbonylamino]acetic acid.

Molecular Properties

• Compound Name: 2-[[4-[2-(3-ethyl-4-methyl-6-oxo-2-sulfanylidenepyrimidin-1-yl)ethoxy]phenyl]methyl-(4-methoxyphenoxy)carbonylamino]acetic acid
• PubChem CID: 87833880
• Molecular Formula: C26H29N3O7S
• Molecular Weight: 527.60 g/mol
• Exact Mass: 527.17
• IUPAC Name: 2-[[4-[2-(3-ethyl-4-methyl-6-oxo-2-sulfanylidenepyrimidin-1-yl)ethoxy]phenyl]methyl-(4-methoxyphenoxy)carbonylamino]acetic acid
• SMILES: CCn1c(C)cc(=O)n(CCOc2ccc(CN(CC(=O)O)C(=O)Oc3ccc(OC)cc3)cc2)c1=S
• InChI: InChI=1S/C26H29N3O7S/c1-4-28-18(2)15-23(30)29(25(28)37)13-14-35-21-7-5-19(6-8-21)16-27(17-24(31)32)26(33)36-22-11-9-20(34-3)10-12-22/h5-12,15H,4,13-14,16-17H2,1-3H3,(H,31,32)
• InChIKey: FWSHEYRFQBIGCK-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 112.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.60
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(3-ethyl-4-methyl-6-oxo-2-sulfanylidenepyrimidin-1-yl)ethoxy]phenyl]methyl-(4-methoxyphenoxy)carbonylamino]acetic acid?

The IUPAC name of 2-[[4-[2-(3-ethyl-4-methyl-6-oxo-2-sulfanylidenepyrimidin-1-yl)ethoxy]phenyl]methyl-(4-methoxyphenoxy)carbonylamino]acetic acid (CID 87833880) is 2-[[4-[2-(3-ethyl-4-methyl-6-oxo-2-sulfanylidenepyrimidin-1-yl)ethoxy]phenyl]methyl-(4-methoxyphenoxy)carbonylamino]acetic acid.

What is the SMILES notation for 2-[[4-[2-(3-ethyl-4-methyl-6-oxo-2-sulfanylidenepyrimidin-1-yl)ethoxy]phenyl]methyl-(4-methoxyphenoxy)carbonylamino]acetic acid?

The canonical SMILES for 2-[[4-[2-(3-ethyl-4-methyl-6-oxo-2-sulfanylidenepyrimidin-1-yl)ethoxy]phenyl]methyl-(4-methoxyphenoxy)carbonylamino]acetic acid is CCn1c(C)cc(=O)n(CCOc2ccc(CN(CC(=O)O)C(=O)Oc3ccc(OC)cc3)cc2)c1=S.

What is the InChIKey of 2-[[4-[2-(3-ethyl-4-methyl-6-oxo-2-sulfanylidenepyrimidin-1-yl)ethoxy]phenyl]methyl-(4-methoxyphenoxy)carbonylamino]acetic acid?

The InChIKey is FWSHEYRFQBIGCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O7S/c1-4-28-18(2)15-23(30)29(25(28)37)13-14-35-21-7-5-19(6-8-21)16-27(17-24(31)32)26(33)36-22-11-9-20(34-3)10-12-22/h5-12,15H,4,13-14,16-17H2,1-3H3,(H,31,32).

What are the key properties of 2-[[4-[2-(3-ethyl-4-methyl-6-oxo-2-sulfanylidenepyrimidin-1-yl)ethoxy]phenyl]methyl-(4-methoxyphenoxy)carbonylamino]acetic acid?

2-[[4-[2-(3-ethyl-4-methyl-6-oxo-2-sulfanylidenepyrimidin-1-yl)ethoxy]phenyl]methyl-(4-methoxyphenoxy)carbonylamino]acetic acid has a molecular weight of 527.60 g/mol, XLogP of 3.88, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[2-(3-ethyl-4-methyl-6-oxo-2-sulfanylidenepyrimidin-1-yl)ethoxy]phenyl]methyl-(4-methoxyphenoxy)carbonylamino]acetic acid is sourced from PubChem (CID 87833880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).