4-methoxy-5-(3-oxobutyl)thieno[2,3-d]pyrimidine-6-carboxylic acid

C12H12N2O4S — CID 71161750

IUPAC4-methoxy-5-(3-oxobutyl)thieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCOc1ncnc2sc(C(=O)O)c(CCC(C)=O)c12
InChIInChI=1S/C12H12N2O4S/c1-6(15)3-4-7-8-10(18-2)13-5-14-11(8)19-9(7)12(16)17/h5H,3-4H2,1-2H3,(H,16,17)
InChIKeyDUFXGGFKZDXKGG-UHFFFAOYSA-N
MW280.30 g/mol
LogP1.92
Rot. Bonds5

About 4-methoxy-5-(3-oxobutyl)thieno[2,3-d]pyrimidine-6-carboxylic acid

4-methoxy-5-(3-oxobutyl)thieno[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 71161750) has the molecular formula C12H12N2O4S and a molecular weight of 280.30 g/mol. Its IUPAC name is 4-methoxy-5-(3-oxobutyl)thieno[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name4-methoxy-5-(3-oxobutyl)thieno[2,3-d]pyrimidine-6-carboxylic acid
PubChem CID71161750
Molecular FormulaC12H12N2O4S
Molecular Weight280.30 g/mol
Exact Mass280.05
IUPAC Name4-methoxy-5-(3-oxobutyl)thieno[2,3-d]pyrimidine-6-carboxylic acid
SMILESCOc1ncnc2sc(C(=O)O)c(CCC(C)=O)c12
InChIInChI=1S/C12H12N2O4S/c1-6(15)3-4-7-8-10(18-2)13-5-14-11(8)19-9(7)12(16)17/h5H,3-4H2,1-2H3,(H,16,17)
InChIKeyDUFXGGFKZDXKGG-UHFFFAOYSA-N
XLogP1.92
TPSA89.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.30
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-5-(3-oxobutyl)thieno[2,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 4-methoxy-5-(3-oxobutyl)thieno[2,3-d]pyrimidine-6-carboxylic acid (CID 71161750) is 4-methoxy-5-(3-oxobutyl)thieno[2,3-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 4-methoxy-5-(3-oxobutyl)thieno[2,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 4-methoxy-5-(3-oxobutyl)thieno[2,3-d]pyrimidine-6-carboxylic acid is COc1ncnc2sc(C(=O)O)c(CCC(C)=O)c12.
What is the InChIKey of 4-methoxy-5-(3-oxobutyl)thieno[2,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is DUFXGGFKZDXKGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4S/c1-6(15)3-4-7-8-10(18-2)13-5-14-11(8)19-9(7)12(16)17/h5H,3-4H2,1-2H3,(H,16,17).
What are the key properties of 4-methoxy-5-(3-oxobutyl)thieno[2,3-d]pyrimidine-6-carboxylic acid?
4-methoxy-5-(3-oxobutyl)thieno[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 280.30 g/mol, XLogP of 1.92, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-5-(3-oxobutyl)thieno[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 71161750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).