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

C24H25FN6O6S — CID 146217441

IUPAC1-[2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-3-[(3R)-2-oxopyrrolidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione
SMILESCOc1ccc(F)cc1C(Cn1c(=O)n([C@@H]2CCNC2=O)c(=O)c2c(C)c(-n3nccn3)sc21)OCCO
InChIInChI=1S/C24H25FN6O6S/c1-13-19-21(34)30(16-5-6-26-20(16)33)24(35)29(23(19)38-22(13)31-27-7-8-28-31)12-18(37-10-9-32)15-11-14(25)3-4-17(15)36-2/h3-4,7-8,11,16,18,32H,5-6,9-10,12H2,1-2H3,(H,26,33)/t16-,18?/m1/s1
InChIKeyGPDYBSZIDOBCNE-PYUWXLGESA-N
MW544.57 g/mol
LogP1.07
Rot. Bonds9

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

1-[2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-3-[(3R)-2-oxopyrrolidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 146217441) has the molecular formula C24H25FN6O6S and a molecular weight of 544.57 g/mol. Its IUPAC name is 1-[2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-3-[(3R)-2-oxopyrrolidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-3-[(3R)-2-oxopyrrolidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione
PubChem CID146217441
Molecular FormulaC24H25FN6O6S
Molecular Weight544.57 g/mol
Exact Mass544.15
IUPAC Name1-[2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-3-[(3R)-2-oxopyrrolidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione
SMILESCOc1ccc(F)cc1C(Cn1c(=O)n([C@@H]2CCNC2=O)c(=O)c2c(C)c(-n3nccn3)sc21)OCCO
InChIInChI=1S/C24H25FN6O6S/c1-13-19-21(34)30(16-5-6-26-20(16)33)24(35)29(23(19)38-22(13)31-27-7-8-28-31)12-18(37-10-9-32)15-11-14(25)3-4-17(15)36-2/h3-4,7-8,11,16,18,32H,5-6,9-10,12H2,1-2H3,(H,26,33)/t16-,18?/m1/s1
InChIKeyGPDYBSZIDOBCNE-PYUWXLGESA-N
XLogP1.07
TPSA142.50 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.57
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-3-[(3R)-2-oxopyrrolidin-3-yl]-6-(triazol-2-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-3-[(3R)-2-oxopyrrolidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione (CID 146217441) is 1-[2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-3-[(3R)-2-oxopyrrolidin-3-yl]-6-(triazol-2-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-3-[(3R)-2-oxopyrrolidin-3-yl]-6-(triazol-2-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-3-[(3R)-2-oxopyrrolidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione is COc1ccc(F)cc1C(Cn1c(=O)n([C@@H]2CCNC2=O)c(=O)c2c(C)c(-n3nccn3)sc21)OCCO.
What is the InChIKey of 1-[2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-3-[(3R)-2-oxopyrrolidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione?
The InChIKey is GPDYBSZIDOBCNE-PYUWXLGESA-N. The full InChI is InChI=1S/C24H25FN6O6S/c1-13-19-21(34)30(16-5-6-26-20(16)33)24(35)29(23(19)38-22(13)31-27-7-8-28-31)12-18(37-10-9-32)15-11-14(25)3-4-17(15)36-2/h3-4,7-8,11,16,18,32H,5-6,9-10,12H2,1-2H3,(H,26,33)/t16-,18?/m1/s1.
What are the key properties of 1-[2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-3-[(3R)-2-oxopyrrolidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione?
1-[2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-3-[(3R)-2-oxopyrrolidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 544.57 g/mol, XLogP of 1.07, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-fluoro-2-methoxyphenyl)-2-(2-hydroxyethoxy)ethyl]-5-methyl-3-[(3R)-2-oxopyrrolidin-3-yl]-6-(triazol-2-yl)thieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 146217441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).