2-[1-[(2R)-2-(2-cyanopropoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-6-iodo-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid

C24H25FIN3O6S — CID 142421118

About 2-[1-[(2R)-2-(2-cyanopropoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-6-iodo-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid

2-[1-[(2R)-2-(2-cyanopropoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-6-iodo-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid (PubChem CID 142421118) has the molecular formula C24H25FIN3O6S and a molecular weight of 629.45 g/mol. Its IUPAC name is 2-[1-[(2R)-2-(2-cyanopropoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-6-iodo-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[1-[(2R)-2-(2-cyanopropoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-6-iodo-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid
• PubChem CID: 142421118
• Molecular Formula: C24H25FIN3O6S
• Molecular Weight: 629.45 g/mol
• Exact Mass: 629.05
• IUPAC Name: 2-[1-[(2R)-2-(2-cyanopropoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-6-iodo-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid
• SMILES: COc1ccc(F)cc1[C@H](Cn1c(=O)n(C(C)(C)C(=O)O)c(=O)c2c(C)c(I)sc21)OCC(C)C#N
• InChI: InChI=1S/C24H25FIN3O6S/c1-12(9-27)11-35-17(15-8-14(25)6-7-16(15)34-5)10-28-21-18(13(2)19(26)36-21)20(30)29(23(28)33)24(3,4)22(31)32/h6-8,12,17H,10-11H2,1-5H3,(H,31,32)/t12?,17-/m0/s1
• InChIKey: HSTRKGZXOXRRGY-TYJDENFWSA-N
• XLogP: 4.02
• TPSA: 123.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	629.45
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2R)-2-(2-cyanopropoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-6-iodo-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid?

The IUPAC name of 2-[1-[(2R)-2-(2-cyanopropoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-6-iodo-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid (CID 142421118) is 2-[1-[(2R)-2-(2-cyanopropoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-6-iodo-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid.

What is the SMILES notation for 2-[1-[(2R)-2-(2-cyanopropoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-6-iodo-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid?

The canonical SMILES for 2-[1-[(2R)-2-(2-cyanopropoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-6-iodo-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid is COc1ccc(F)cc1[C@H](Cn1c(=O)n(C(C)(C)C(=O)O)c(=O)c2c(C)c(I)sc21)OCC(C)C#N.

What is the InChIKey of 2-[1-[(2R)-2-(2-cyanopropoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-6-iodo-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid?

The InChIKey is HSTRKGZXOXRRGY-TYJDENFWSA-N. The full InChI is InChI=1S/C24H25FIN3O6S/c1-12(9-27)11-35-17(15-8-14(25)6-7-16(15)34-5)10-28-21-18(13(2)19(26)36-21)20(30)29(23(28)33)24(3,4)22(31)32/h6-8,12,17H,10-11H2,1-5H3,(H,31,32)/t12?,17-/m0/s1.

What are the key properties of 2-[1-[(2R)-2-(2-cyanopropoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-6-iodo-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid?

2-[1-[(2R)-2-(2-cyanopropoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-6-iodo-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid has a molecular weight of 629.45 g/mol, XLogP of 4.02, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[(2R)-2-(2-cyanopropoxy)-2-(5-fluoro-2-methoxyphenyl)ethyl]-6-iodo-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid is sourced from PubChem (CID 142421118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).