2-[1-[(2R)-2-(2-cyanoethoxy)-2-(2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]propanoic acid

C24H24N6O6S — CID 129177363

About 2-[1-[(2R)-2-(2-cyanoethoxy)-2-(2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]propanoic acid

2-[1-[(2R)-2-(2-cyanoethoxy)-2-(2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]propanoic acid (PubChem CID 129177363) has the molecular formula C24H24N6O6S and a molecular weight of 524.56 g/mol. Its IUPAC name is 2-[1-[(2R)-2-(2-cyanoethoxy)-2-(2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 2-[1-[(2R)-2-(2-cyanoethoxy)-2-(2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]propanoic acid
• PubChem CID: 129177363
• Molecular Formula: C24H24N6O6S
• Molecular Weight: 524.56 g/mol
• Exact Mass: 524.15
• IUPAC Name: 2-[1-[(2R)-2-(2-cyanoethoxy)-2-(2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]propanoic acid
• SMILES: COc1ccccc1[C@H](Cn1c(=O)n(C(C)C(=O)O)c(=O)c2c(C)c(-n3nccn3)sc21)OCCC#N
• InChI: InChI=1S/C24H24N6O6S/c1-14-19-20(31)29(15(2)23(32)33)24(34)28(22(19)37-21(14)30-26-10-11-27-30)13-18(36-12-6-9-25)16-7-4-5-8-17(16)35-3/h4-5,7-8,10-11,15,18H,6,12-13H2,1-3H3,(H,32,33)/t15?,18-/m0/s1
• InChIKey: QCAAKFOKTALROF-PKHIMPSTSA-N
• XLogP: 2.44
• TPSA: 154.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.56
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2R)-2-(2-cyanoethoxy)-2-(2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]propanoic acid?

The IUPAC name of 2-[1-[(2R)-2-(2-cyanoethoxy)-2-(2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]propanoic acid (CID 129177363) is 2-[1-[(2R)-2-(2-cyanoethoxy)-2-(2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]propanoic acid.

What is the SMILES notation for 2-[1-[(2R)-2-(2-cyanoethoxy)-2-(2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]propanoic acid?

The canonical SMILES for 2-[1-[(2R)-2-(2-cyanoethoxy)-2-(2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]propanoic acid is COc1ccccc1[C@H](Cn1c(=O)n(C(C)C(=O)O)c(=O)c2c(C)c(-n3nccn3)sc21)OCCC#N.

What is the InChIKey of 2-[1-[(2R)-2-(2-cyanoethoxy)-2-(2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]propanoic acid?

The InChIKey is QCAAKFOKTALROF-PKHIMPSTSA-N. The full InChI is InChI=1S/C24H24N6O6S/c1-14-19-20(31)29(15(2)23(32)33)24(34)28(22(19)37-21(14)30-26-10-11-27-30)13-18(36-12-6-9-25)16-7-4-5-8-17(16)35-3/h4-5,7-8,10-11,15,18H,6,12-13H2,1-3H3,(H,32,33)/t15?,18-/m0/s1.

What are the key properties of 2-[1-[(2R)-2-(2-cyanoethoxy)-2-(2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]propanoic acid?

2-[1-[(2R)-2-(2-cyanoethoxy)-2-(2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]propanoic acid has a molecular weight of 524.56 g/mol, XLogP of 2.44, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[(2R)-2-(2-cyanoethoxy)-2-(2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-(triazol-2-yl)thieno[2,3-d]pyrimidin-3-yl]propanoic acid is sourced from PubChem (CID 129177363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).