4-(6-ethyl-2-methylpyrimidin-4-yl)sulfanylthiophene-2-carboxylic acid

C12H12N2O2S2 — CID 79139586

IUPAC4-(6-ethyl-2-methylpyrimidin-4-yl)sulfanylthiophene-2-carboxylic acid
SMILESCCc1cc(Sc2csc(C(=O)O)c2)nc(C)n1
InChIInChI=1S/C12H12N2O2S2/c1-3-8-4-11(14-7(2)13-8)18-9-5-10(12(15)16)17-6-9/h4-6H,3H2,1-2H3,(H,15,16)
InChIKeyBEERIIBPTGJSFU-UHFFFAOYSA-N
MW280.37 g/mol
LogP3.26
Rot. Bonds4

About 4-(6-ethyl-2-methylpyrimidin-4-yl)sulfanylthiophene-2-carboxylic acid

4-(6-ethyl-2-methylpyrimidin-4-yl)sulfanylthiophene-2-carboxylic acid (PubChem CID 79139586) has the molecular formula C12H12N2O2S2 and a molecular weight of 280.37 g/mol. Its IUPAC name is 4-(6-ethyl-2-methylpyrimidin-4-yl)sulfanylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-(6-ethyl-2-methylpyrimidin-4-yl)sulfanylthiophene-2-carboxylic acid
PubChem CID79139586
Molecular FormulaC12H12N2O2S2
Molecular Weight280.37 g/mol
Exact Mass280.03
IUPAC Name4-(6-ethyl-2-methylpyrimidin-4-yl)sulfanylthiophene-2-carboxylic acid
SMILESCCc1cc(Sc2csc(C(=O)O)c2)nc(C)n1
InChIInChI=1S/C12H12N2O2S2/c1-3-8-4-11(14-7(2)13-8)18-9-5-10(12(15)16)17-6-9/h4-6H,3H2,1-2H3,(H,15,16)
InChIKeyBEERIIBPTGJSFU-UHFFFAOYSA-N
XLogP3.26
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(6-ethyl-2-methylpyrimidin-4-yl)sulfanylthiophene-2-carboxylic acid?
The IUPAC name of 4-(6-ethyl-2-methylpyrimidin-4-yl)sulfanylthiophene-2-carboxylic acid (CID 79139586) is 4-(6-ethyl-2-methylpyrimidin-4-yl)sulfanylthiophene-2-carboxylic acid.
What is the SMILES notation for 4-(6-ethyl-2-methylpyrimidin-4-yl)sulfanylthiophene-2-carboxylic acid?
The canonical SMILES for 4-(6-ethyl-2-methylpyrimidin-4-yl)sulfanylthiophene-2-carboxylic acid is CCc1cc(Sc2csc(C(=O)O)c2)nc(C)n1.
What is the InChIKey of 4-(6-ethyl-2-methylpyrimidin-4-yl)sulfanylthiophene-2-carboxylic acid?
The InChIKey is BEERIIBPTGJSFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2S2/c1-3-8-4-11(14-7(2)13-8)18-9-5-10(12(15)16)17-6-9/h4-6H,3H2,1-2H3,(H,15,16).
What are the key properties of 4-(6-ethyl-2-methylpyrimidin-4-yl)sulfanylthiophene-2-carboxylic acid?
4-(6-ethyl-2-methylpyrimidin-4-yl)sulfanylthiophene-2-carboxylic acid has a molecular weight of 280.37 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-ethyl-2-methylpyrimidin-4-yl)sulfanylthiophene-2-carboxylic acid is sourced from PubChem (CID 79139586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).