2-[(5-fluorothiophen-3-yl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid

C13H9FN2O3S2 — CID 68663703

IUPAC2-[(5-fluorothiophen-3-yl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCc1c(C(=O)O)sc2nc(Cc3csc(F)c3)[nH]c(=O)c12
InChIInChI=1S/C13H9FN2O3S2/c1-5-9-11(17)15-8(3-6-2-7(14)20-4-6)16-12(9)21-10(5)13(18)19/h2,4H,3H2,1H3,(H,18,19)(H,15,16,17)
InChIKeyYOXYSDRBRVKZQD-UHFFFAOYSA-N
MW324.36 g/mol
LogP2.78
Rot. Bonds3

About 2-[(5-fluorothiophen-3-yl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid

2-[(5-fluorothiophen-3-yl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 68663703) has the molecular formula C13H9FN2O3S2 and a molecular weight of 324.36 g/mol. Its IUPAC name is 2-[(5-fluorothiophen-3-yl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name2-[(5-fluorothiophen-3-yl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
PubChem CID68663703
Molecular FormulaC13H9FN2O3S2
Molecular Weight324.36 g/mol
Exact Mass324.00
IUPAC Name2-[(5-fluorothiophen-3-yl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCc1c(C(=O)O)sc2nc(Cc3csc(F)c3)[nH]c(=O)c12
InChIInChI=1S/C13H9FN2O3S2/c1-5-9-11(17)15-8(3-6-2-7(14)20-4-6)16-12(9)21-10(5)13(18)19/h2,4H,3H2,1H3,(H,18,19)(H,15,16,17)
InChIKeyYOXYSDRBRVKZQD-UHFFFAOYSA-N
XLogP2.78
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-fluorothiophen-3-yl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 2-[(5-fluorothiophen-3-yl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid (CID 68663703) is 2-[(5-fluorothiophen-3-yl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 2-[(5-fluorothiophen-3-yl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 2-[(5-fluorothiophen-3-yl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid is Cc1c(C(=O)O)sc2nc(Cc3csc(F)c3)[nH]c(=O)c12.
What is the InChIKey of 2-[(5-fluorothiophen-3-yl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is YOXYSDRBRVKZQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9FN2O3S2/c1-5-9-11(17)15-8(3-6-2-7(14)20-4-6)16-12(9)21-10(5)13(18)19/h2,4H,3H2,1H3,(H,18,19)(H,15,16,17).
What are the key properties of 2-[(5-fluorothiophen-3-yl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid?
2-[(5-fluorothiophen-3-yl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 324.36 g/mol, XLogP of 2.78, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-fluorothiophen-3-yl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 68663703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).