1-[(2R)-2-(5-fluoro-2-phenylmethoxyphenyl)-2-(2-methoxyethoxy)ethyl]-5-methyl-3-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione

C32H33FN6O6S — CID 129101485

About 1-[(2R)-2-(5-fluoro-2-phenylmethoxyphenyl)-2-(2-methoxyethoxy)ethyl]-5-methyl-3-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione

1-[(2R)-2-(5-fluoro-2-phenylmethoxyphenyl)-2-(2-methoxyethoxy)ethyl]-5-methyl-3-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 129101485) has the molecular formula C32H33FN6O6S and a molecular weight of 648.72 g/mol. Its IUPAC name is 1-[(2R)-2-(5-fluoro-2-phenylmethoxyphenyl)-2-(2-methoxyethoxy)ethyl]-5-methyl-3-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2R)-2-(5-fluoro-2-phenylmethoxyphenyl)-2-(2-methoxyethoxy)ethyl]-5-methyl-3-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione
• PubChem CID: 129101485
• Molecular Formula: C32H33FN6O6S
• Molecular Weight: 648.72 g/mol
• Exact Mass: 648.22
• IUPAC Name: 1-[(2R)-2-(5-fluoro-2-phenylmethoxyphenyl)-2-(2-methoxyethoxy)ethyl]-5-methyl-3-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione
• SMILES: COCCO[C@@H](Cn1c(=O)n([C@@H]2CCN(C)C2=O)c(=O)c2c(C)c(-n3nccn3)sc21)c1cc(F)ccc1OCc1ccccc1
• InChI: InChI=1S/C32H33FN6O6S/c1-20-27-29(41)38(24-11-14-36(2)28(24)40)32(42)37(31(27)46-30(20)39-34-12-13-35-39)18-26(44-16-15-43-3)23-17-22(33)9-10-25(23)45-19-21-7-5-4-6-8-21/h4-10,12-13,17,24,26H,11,14-16,18-19H2,1-3H3/t24-,26+/m1/s1
• InChIKey: BXRLFGIBQRSMQE-RSXGOPAZSA-N
• XLogP: 3.64
• TPSA: 122.71 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.72
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	0
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 1-[(2R)-2-(5-fluoro-2-phenylmethoxyphenyl)-2-(2-methoxyethoxy)ethyl]-5-methyl-3-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione?

The IUPAC name of 1-[(2R)-2-(5-fluoro-2-phenylmethoxyphenyl)-2-(2-methoxyethoxy)ethyl]-5-methyl-3-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione (CID 129101485) is 1-[(2R)-2-(5-fluoro-2-phenylmethoxyphenyl)-2-(2-methoxyethoxy)ethyl]-5-methyl-3-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione.

What is the SMILES notation for 1-[(2R)-2-(5-fluoro-2-phenylmethoxyphenyl)-2-(2-methoxyethoxy)ethyl]-5-methyl-3-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione?

The canonical SMILES for 1-[(2R)-2-(5-fluoro-2-phenylmethoxyphenyl)-2-(2-methoxyethoxy)ethyl]-5-methyl-3-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione is COCCO[C@@H](Cn1c(=O)n([C@@H]2CCN(C)C2=O)c(=O)c2c(C)c(-n3nccn3)sc21)c1cc(F)ccc1OCc1ccccc1.

What is the InChIKey of 1-[(2R)-2-(5-fluoro-2-phenylmethoxyphenyl)-2-(2-methoxyethoxy)ethyl]-5-methyl-3-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione?

The InChIKey is BXRLFGIBQRSMQE-RSXGOPAZSA-N. The full InChI is InChI=1S/C32H33FN6O6S/c1-20-27-29(41)38(24-11-14-36(2)28(24)40)32(42)37(31(27)46-30(20)39-34-12-13-35-39)18-26(44-16-15-43-3)23-17-22(33)9-10-25(23)45-19-21-7-5-4-6-8-21/h4-10,12-13,17,24,26H,11,14-16,18-19H2,1-3H3/t24-,26+/m1/s1.

What are the key properties of 1-[(2R)-2-(5-fluoro-2-phenylmethoxyphenyl)-2-(2-methoxyethoxy)ethyl]-5-methyl-3-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione?

1-[(2R)-2-(5-fluoro-2-phenylmethoxyphenyl)-2-(2-methoxyethoxy)ethyl]-5-methyl-3-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 648.72 g/mol, XLogP of 3.64, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-2-(5-fluoro-2-phenylmethoxyphenyl)-2-(2-methoxyethoxy)ethyl]-5-methyl-3-[(3R)-1-methyl-2-oxopyrrolidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 129101485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).