3-ethoxy-5-(6-methoxy-2-methylpyrimidin-4-yl)thiophene-2-carboxylic acid

C13H14N2O4S — CID 172833389

IUPAC3-ethoxy-5-(6-methoxy-2-methylpyrimidin-4-yl)thiophene-2-carboxylic acid
SMILESCCOc1cc(-c2cc(OC)nc(C)n2)sc1C(=O)O
InChIInChI=1S/C13H14N2O4S/c1-4-19-9-6-10(20-12(9)13(16)17)8-5-11(18-3)15-7(2)14-8/h5-6H,4H2,1-3H3,(H,16,17)
InChIKeyVUWBKCJNMHPNCE-UHFFFAOYSA-N
MW294.33 g/mol
LogP2.62
Rot. Bonds5

About 3-ethoxy-5-(6-methoxy-2-methylpyrimidin-4-yl)thiophene-2-carboxylic acid

3-ethoxy-5-(6-methoxy-2-methylpyrimidin-4-yl)thiophene-2-carboxylic acid (PubChem CID 172833389) has the molecular formula C13H14N2O4S and a molecular weight of 294.33 g/mol. Its IUPAC name is 3-ethoxy-5-(6-methoxy-2-methylpyrimidin-4-yl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-ethoxy-5-(6-methoxy-2-methylpyrimidin-4-yl)thiophene-2-carboxylic acid
PubChem CID172833389
Molecular FormulaC13H14N2O4S
Molecular Weight294.33 g/mol
Exact Mass294.07
IUPAC Name3-ethoxy-5-(6-methoxy-2-methylpyrimidin-4-yl)thiophene-2-carboxylic acid
SMILESCCOc1cc(-c2cc(OC)nc(C)n2)sc1C(=O)O
InChIInChI=1S/C13H14N2O4S/c1-4-19-9-6-10(20-12(9)13(16)17)8-5-11(18-3)15-7(2)14-8/h5-6H,4H2,1-3H3,(H,16,17)
InChIKeyVUWBKCJNMHPNCE-UHFFFAOYSA-N
XLogP2.62
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-5-(6-methoxy-2-methylpyrimidin-4-yl)thiophene-2-carboxylic acid?
The IUPAC name of 3-ethoxy-5-(6-methoxy-2-methylpyrimidin-4-yl)thiophene-2-carboxylic acid (CID 172833389) is 3-ethoxy-5-(6-methoxy-2-methylpyrimidin-4-yl)thiophene-2-carboxylic acid.
What is the SMILES notation for 3-ethoxy-5-(6-methoxy-2-methylpyrimidin-4-yl)thiophene-2-carboxylic acid?
The canonical SMILES for 3-ethoxy-5-(6-methoxy-2-methylpyrimidin-4-yl)thiophene-2-carboxylic acid is CCOc1cc(-c2cc(OC)nc(C)n2)sc1C(=O)O.
What is the InChIKey of 3-ethoxy-5-(6-methoxy-2-methylpyrimidin-4-yl)thiophene-2-carboxylic acid?
The InChIKey is VUWBKCJNMHPNCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4S/c1-4-19-9-6-10(20-12(9)13(16)17)8-5-11(18-3)15-7(2)14-8/h5-6H,4H2,1-3H3,(H,16,17).
What are the key properties of 3-ethoxy-5-(6-methoxy-2-methylpyrimidin-4-yl)thiophene-2-carboxylic acid?
3-ethoxy-5-(6-methoxy-2-methylpyrimidin-4-yl)thiophene-2-carboxylic acid has a molecular weight of 294.33 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-5-(6-methoxy-2-methylpyrimidin-4-yl)thiophene-2-carboxylic acid is sourced from PubChem (CID 172833389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).