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

C25H25FN4O7S — CID 129080405

IUPAC1-[2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-3-(2-oxopyrrolidin-3-yl)thieno[2,3-d]pyrimidine-2,4-dione
SMILESCOc1ccc(F)cc1C(Cn1c(=O)n(C2CCNC2=O)c(=O)c2c(C)c(-c3ncco3)sc21)OCCO
InChIInChI=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)
InChIKeyJKQLGNJTIOFMIY-UHFFFAOYSA-N
MW544.56 g/mol
LogP2.15
Rot. Bonds9

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

1-[2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-3-(2-oxopyrrolidin-3-yl)thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 129080405) has the molecular formula C25H25FN4O7S and a molecular weight of 544.56 g/mol. Its IUPAC name is 1-[2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-3-(2-oxopyrrolidin-3-yl)thieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-3-(2-oxopyrrolidin-3-yl)thieno[2,3-d]pyrimidine-2,4-dione
PubChem CID129080405
Molecular FormulaC25H25FN4O7S
Molecular Weight544.56 g/mol
Exact Mass544.14
IUPAC Name1-[2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-3-(2-oxopyrrolidin-3-yl)thieno[2,3-d]pyrimidine-2,4-dione
SMILESCOc1ccc(F)cc1C(Cn1c(=O)n(C2CCNC2=O)c(=O)c2c(C)c(-c3ncco3)sc21)OCCO
InChIInChI=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)
InChIKeyJKQLGNJTIOFMIY-UHFFFAOYSA-N
XLogP2.15
TPSA137.82 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.56
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-3-(2-oxopyrrolidin-3-yl)thieno[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 1-[2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-3-(2-oxopyrrolidin-3-yl)thieno[2,3-d]pyrimidine-2,4-dione (CID 129080405) is 1-[2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-3-(2-oxopyrrolidin-3-yl)thieno[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-3-(2-oxopyrrolidin-3-yl)thieno[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 1-[2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-3-(2-oxopyrrolidin-3-yl)thieno[2,3-d]pyrimidine-2,4-dione is COc1ccc(F)cc1C(Cn1c(=O)n(C2CCNC2=O)c(=O)c2c(C)c(-c3ncco3)sc21)OCCO.
What is the InChIKey of 1-[2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-3-(2-oxopyrrolidin-3-yl)thieno[2,3-d]pyrimidine-2,4-dione?
The InChIKey is JKQLGNJTIOFMIY-UHFFFAOYSA-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).
What are the key properties of 1-[2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-3-(2-oxopyrrolidin-3-yl)thieno[2,3-d]pyrimidine-2,4-dione?
1-[2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-3-(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-[2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-6-(1,3-oxazol-2-yl)-3-(2-oxopyrrolidin-3-yl)thieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 129080405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).