2-[4-[bis(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]-2-chloro-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide

C28H27ClFN5O7S2 — CID 126109732

About 2-[4-[bis(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]-2-chloro-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide

2-[4-[bis(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]-2-chloro-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide (PubChem CID 126109732) has the molecular formula C28H27ClFN5O7S2 and a molecular weight of 664.14 g/mol. Its IUPAC name is 2-[4-[bis(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]-2-chloro-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[bis(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]-2-chloro-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide
• PubChem CID: 126109732
• Molecular Formula: C28H27ClFN5O7S2
• Molecular Weight: 664.14 g/mol
• Exact Mass: 663.10
• IUPAC Name: 2-[4-[bis(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]-2-chloro-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide
• SMILES: COc1cc(C(c2c(O)n(C)c(=S)n(C)c2=O)c2c(O)n(C)c(=S)n(C)c2=O)cc(Cl)c1OCC(=O)Nc1ccc(F)cc1
• InChI: InChI=1S/C28H27ClFN5O7S2/c1-32-23(37)20(24(38)33(2)27(32)43)19(21-25(39)34(3)28(44)35(4)26(21)40)13-10-16(29)22(17(11-13)41-5)42-12-18(36)31-15-8-6-14(30)7-9-15/h6-11,19,37,39H,12H2,1-5H3,(H,31,36)
• InChIKey: WJPALTLKPLKTIB-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 141.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.14
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[bis(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]-2-chloro-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide?

The IUPAC name of 2-[4-[bis(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]-2-chloro-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide (CID 126109732) is 2-[4-[bis(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]-2-chloro-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide.

What is the SMILES notation for 2-[4-[bis(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]-2-chloro-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide?

The canonical SMILES for 2-[4-[bis(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]-2-chloro-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide is COc1cc(C(c2c(O)n(C)c(=S)n(C)c2=O)c2c(O)n(C)c(=S)n(C)c2=O)cc(Cl)c1OCC(=O)Nc1ccc(F)cc1.

What is the InChIKey of 2-[4-[bis(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]-2-chloro-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide?

The InChIKey is WJPALTLKPLKTIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClFN5O7S2/c1-32-23(37)20(24(38)33(2)27(32)43)19(21-25(39)34(3)28(44)35(4)26(21)40)13-10-16(29)22(17(11-13)41-5)42-12-18(36)31-15-8-6-14(30)7-9-15/h6-11,19,37,39H,12H2,1-5H3,(H,31,36).

What are the key properties of 2-[4-[bis(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]-2-chloro-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide?

2-[4-[bis(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]-2-chloro-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide has a molecular weight of 664.14 g/mol, XLogP of 3.63, 8 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[bis(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)methyl]-2-chloro-6-methoxyphenoxy]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 126109732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).