2-[1-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]-6-iodo-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-N-propan-2-ylpropanamide

C22H23FIN3O5S — CID 142421054

About 2-[1-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]-6-iodo-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-N-propan-2-ylpropanamide

2-[1-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]-6-iodo-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-N-propan-2-ylpropanamide (PubChem CID 142421054) has the molecular formula C22H23FIN3O5S and a molecular weight of 587.41 g/mol. Its IUPAC name is 2-[1-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]-6-iodo-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-N-propan-2-ylpropanamide.

Molecular Properties

• Compound Name: 2-[1-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]-6-iodo-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-N-propan-2-ylpropanamide
• PubChem CID: 142421054
• Molecular Formula: C22H23FIN3O5S
• Molecular Weight: 587.41 g/mol
• Exact Mass: 587.04
• IUPAC Name: 2-[1-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]-6-iodo-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-N-propan-2-ylpropanamide
• SMILES: COc1ccc(F)cc1C(=O)Cn1c(=O)n(C(C)C(=O)NC(C)C)c(=O)c2c(C)c(I)sc21
• InChI: InChI=1S/C22H23FIN3O5S/c1-10(2)25-19(29)12(4)27-20(30)17-11(3)18(24)33-21(17)26(22(27)31)9-15(28)14-8-13(23)6-7-16(14)32-5/h6-8,10,12H,9H2,1-5H3,(H,25,29)
• InChIKey: ZJKNEHOUUFJRPM-UHFFFAOYSA-N
• XLogP: 3.25
• TPSA: 99.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.41
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]-6-iodo-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-N-propan-2-ylpropanamide?

The IUPAC name of 2-[1-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]-6-iodo-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-N-propan-2-ylpropanamide (CID 142421054) is 2-[1-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]-6-iodo-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-N-propan-2-ylpropanamide.

What is the SMILES notation for 2-[1-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]-6-iodo-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-N-propan-2-ylpropanamide?

The canonical SMILES for 2-[1-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]-6-iodo-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-N-propan-2-ylpropanamide is COc1ccc(F)cc1C(=O)Cn1c(=O)n(C(C)C(=O)NC(C)C)c(=O)c2c(C)c(I)sc21.

What is the InChIKey of 2-[1-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]-6-iodo-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-N-propan-2-ylpropanamide?

The InChIKey is ZJKNEHOUUFJRPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FIN3O5S/c1-10(2)25-19(29)12(4)27-20(30)17-11(3)18(24)33-21(17)26(22(27)31)9-15(28)14-8-13(23)6-7-16(14)32-5/h6-8,10,12H,9H2,1-5H3,(H,25,29).

What are the key properties of 2-[1-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]-6-iodo-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-N-propan-2-ylpropanamide?

2-[1-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]-6-iodo-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-N-propan-2-ylpropanamide has a molecular weight of 587.41 g/mol, XLogP of 3.25, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]-6-iodo-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-N-propan-2-ylpropanamide is sourced from PubChem (CID 142421054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).