1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-3-[(3R)-2-oxopyrrolidin-3-yl]thieno[2,3-d]pyrimidine-2,4-dione

C25H25FN4O7S — CID 129080402

About 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-3-[(3R)-2-oxopyrrolidin-3-yl]thieno[2,3-d]pyrimidine-2,4-dione

1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-3-[(3R)-2-oxopyrrolidin-3-yl]thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 129080402) has the molecular formula C25H25FN4O7S and a molecular weight of 544.56 g/mol. Its IUPAC name is 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-3-[(3R)-2-oxopyrrolidin-3-yl]thieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-3-[(3R)-2-oxopyrrolidin-3-yl]thieno[2,3-d]pyrimidine-2,4-dione
• PubChem CID: 129080402
• Molecular Formula: C25H25FN4O7S
• Molecular Weight: 544.56 g/mol
• Exact Mass: 544.14
• IUPAC Name: 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-3-[(3R)-2-oxopyrrolidin-3-yl]thieno[2,3-d]pyrimidine-2,4-dione
• SMILES: COc1ccc(F)cc1[C@H](Cn1c(=O)n([C@@H]2CCNC2=O)c(=O)c2c(C)c(-c3ncco3)sc21)OCCO
• InChI: InChI=1S/C25H25FN4O7S/c1-13-19-23(33)30(16-5-6-27-21(16)32)25(34)29(24(19)38-20(13)22-28-7-9-37-22)12-18(36-10-8-31)15-11-14(26)3-4-17(15)35-2/h3-4,7,9,11,16,18,31H,5-6,8,10,12H2,1-2H3,(H,27,32)/t16-,18+/m1/s1
• InChIKey: JKQLGNJTIOFMIY-AEFFLSMTSA-N
• XLogP: 2.15
• TPSA: 137.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.56
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-3-[(3R)-2-oxopyrrolidin-3-yl]thieno[2,3-d]pyrimidine-2,4-dione?

The IUPAC name of 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-3-[(3R)-2-oxopyrrolidin-3-yl]thieno[2,3-d]pyrimidine-2,4-dione (CID 129080402) is 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-3-[(3R)-2-oxopyrrolidin-3-yl]thieno[2,3-d]pyrimidine-2,4-dione.

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

The canonical SMILES for 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-3-[(3R)-2-oxopyrrolidin-3-yl]thieno[2,3-d]pyrimidine-2,4-dione is COc1ccc(F)cc1[C@H](Cn1c(=O)n([C@@H]2CCNC2=O)c(=O)c2c(C)c(-c3ncco3)sc21)OCCO.

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

The InChIKey is JKQLGNJTIOFMIY-AEFFLSMTSA-N. The full InChI is InChI=1S/C25H25FN4O7S/c1-13-19-23(33)30(16-5-6-27-21(16)32)25(34)29(24(19)38-20(13)22-28-7-9-37-22)12-18(36-10-8-31)15-11-14(26)3-4-17(15)35-2/h3-4,7,9,11,16,18,31H,5-6,8,10,12H2,1-2H3,(H,27,32)/t16-,18+/m1/s1.

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

1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-3-[(3R)-2-oxopyrrolidin-3-yl]thieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 544.56 g/mol, XLogP of 2.15, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-3-[(3R)-2-oxopyrrolidin-3-yl]thieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 129080402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).