2-[1-[(2S)-2-(5-fluoro-2-methoxyphenyl)-2-hydroxyethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid

C22H22FN5O6S — CID 129177214

About 2-[1-[(2S)-2-(5-fluoro-2-methoxyphenyl)-2-hydroxyethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid

2-[1-[(2S)-2-(5-fluoro-2-methoxyphenyl)-2-hydroxyethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid (PubChem CID 129177214) has the molecular formula C22H22FN5O6S and a molecular weight of 503.51 g/mol. Its IUPAC name is 2-[1-[(2S)-2-(5-fluoro-2-methoxyphenyl)-2-hydroxyethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[1-[(2S)-2-(5-fluoro-2-methoxyphenyl)-2-hydroxyethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid
• PubChem CID: 129177214
• Molecular Formula: C22H22FN5O6S
• Molecular Weight: 503.51 g/mol
• Exact Mass: 503.13
• IUPAC Name: 2-[1-[(2S)-2-(5-fluoro-2-methoxyphenyl)-2-hydroxyethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid
• SMILES: COc1ccc(F)cc1[C@H](O)Cn1c(=O)n(C(C)(C)C(=O)O)c(=O)c2c(C)c(-n3nccn3)sc21
• InChI: InChI=1S/C22H22FN5O6S/c1-11-16-17(30)27(22(2,3)20(31)32)21(33)26(19(16)35-18(11)28-24-7-8-25-28)10-14(29)13-9-12(23)5-6-15(13)34-4/h5-9,14,29H,10H2,1-4H3,(H,31,32)/t14-/m1/s1
• InChIKey: NWTREFZXLUQRCZ-CQSZACIVSA-N
• XLogP: 1.81
• TPSA: 141.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.51
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2S)-2-(5-fluoro-2-methoxyphenyl)-2-hydroxyethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid?

The IUPAC name of 2-[1-[(2S)-2-(5-fluoro-2-methoxyphenyl)-2-hydroxyethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid (CID 129177214) is 2-[1-[(2S)-2-(5-fluoro-2-methoxyphenyl)-2-hydroxyethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid.

What is the SMILES notation for 2-[1-[(2S)-2-(5-fluoro-2-methoxyphenyl)-2-hydroxyethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid?

The canonical SMILES for 2-[1-[(2S)-2-(5-fluoro-2-methoxyphenyl)-2-hydroxyethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid is COc1ccc(F)cc1[C@H](O)Cn1c(=O)n(C(C)(C)C(=O)O)c(=O)c2c(C)c(-n3nccn3)sc21.

What is the InChIKey of 2-[1-[(2S)-2-(5-fluoro-2-methoxyphenyl)-2-hydroxyethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid?

The InChIKey is NWTREFZXLUQRCZ-CQSZACIVSA-N. The full InChI is InChI=1S/C22H22FN5O6S/c1-11-16-17(30)27(22(2,3)20(31)32)21(33)26(19(16)35-18(11)28-24-7-8-25-28)10-14(29)13-9-12(23)5-6-15(13)34-4/h5-9,14,29H,10H2,1-4H3,(H,31,32)/t14-/m1/s1.

What are the key properties of 2-[1-[(2S)-2-(5-fluoro-2-methoxyphenyl)-2-hydroxyethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid?

2-[1-[(2S)-2-(5-fluoro-2-methoxyphenyl)-2-hydroxyethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid has a molecular weight of 503.51 g/mol, XLogP of 1.81, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[(2S)-2-(5-fluoro-2-methoxyphenyl)-2-hydroxyethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid is sourced from PubChem (CID 129177214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).