3-fluoro-5-methyl-4-oxo-2-(thiophen-3-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylic acid

C13H9FN2O3S2 — CID 143692497

IUPAC3-fluoro-5-methyl-4-oxo-2-(thiophen-3-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCc1c(C(=O)O)sc2nc(Cc3ccsc3)n(F)c(=O)c12
InChIInChI=1S/C13H9FN2O3S2/c1-6-9-11(21-10(6)13(18)19)15-8(16(14)12(9)17)4-7-2-3-20-5-7/h2-3,5H,4H2,1H3,(H,18,19)
InChIKeyYVVRTDXIHXMPPB-UHFFFAOYSA-N
MW324.36 g/mol
LogP2.85
Rot. Bonds3

About 3-fluoro-5-methyl-4-oxo-2-(thiophen-3-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylic acid

3-fluoro-5-methyl-4-oxo-2-(thiophen-3-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 143692497) has the molecular formula C13H9FN2O3S2 and a molecular weight of 324.36 g/mol. Its IUPAC name is 3-fluoro-5-methyl-4-oxo-2-(thiophen-3-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name3-fluoro-5-methyl-4-oxo-2-(thiophen-3-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylic acid
PubChem CID143692497
Molecular FormulaC13H9FN2O3S2
Molecular Weight324.36 g/mol
Exact Mass324.00
IUPAC Name3-fluoro-5-methyl-4-oxo-2-(thiophen-3-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCc1c(C(=O)O)sc2nc(Cc3ccsc3)n(F)c(=O)c12
InChIInChI=1S/C13H9FN2O3S2/c1-6-9-11(21-10(6)13(18)19)15-8(16(14)12(9)17)4-7-2-3-20-5-7/h2-3,5H,4H2,1H3,(H,18,19)
InChIKeyYVVRTDXIHXMPPB-UHFFFAOYSA-N
XLogP2.85
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-methyl-4-oxo-2-(thiophen-3-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 3-fluoro-5-methyl-4-oxo-2-(thiophen-3-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylic acid (CID 143692497) is 3-fluoro-5-methyl-4-oxo-2-(thiophen-3-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 3-fluoro-5-methyl-4-oxo-2-(thiophen-3-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 3-fluoro-5-methyl-4-oxo-2-(thiophen-3-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylic acid is Cc1c(C(=O)O)sc2nc(Cc3ccsc3)n(F)c(=O)c12.
What is the InChIKey of 3-fluoro-5-methyl-4-oxo-2-(thiophen-3-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is YVVRTDXIHXMPPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9FN2O3S2/c1-6-9-11(21-10(6)13(18)19)15-8(16(14)12(9)17)4-7-2-3-20-5-7/h2-3,5H,4H2,1H3,(H,18,19).
What are the key properties of 3-fluoro-5-methyl-4-oxo-2-(thiophen-3-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylic acid?
3-fluoro-5-methyl-4-oxo-2-(thiophen-3-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 324.36 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-methyl-4-oxo-2-(thiophen-3-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 143692497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).