4-ethyl-5-methyl-2-pyrrol-1-ylthiophene-3-carboxylic acid

C12H13NO2S — CID 17390003

IUPAC4-ethyl-5-methyl-2-pyrrol-1-ylthiophene-3-carboxylic acid
SMILESCCc1c(C)sc(-n2cccc2)c1C(=O)O
InChIInChI=1S/C12H13NO2S/c1-3-9-8(2)16-11(10(9)12(14)15)13-6-4-5-7-13/h4-7H,3H2,1-2H3,(H,14,15)
InChIKeyVANSVYGSBQYVQL-UHFFFAOYSA-N
MW235.31 g/mol
LogP3.11
Rot. Bonds3

About 4-ethyl-5-methyl-2-pyrrol-1-ylthiophene-3-carboxylic acid

4-ethyl-5-methyl-2-pyrrol-1-ylthiophene-3-carboxylic acid (PubChem CID 17390003) has the molecular formula C12H13NO2S and a molecular weight of 235.31 g/mol. Its IUPAC name is 4-ethyl-5-methyl-2-pyrrol-1-ylthiophene-3-carboxylic acid.

Molecular Properties

Compound Name4-ethyl-5-methyl-2-pyrrol-1-ylthiophene-3-carboxylic acid
PubChem CID17390003
Molecular FormulaC12H13NO2S
Molecular Weight235.31 g/mol
Exact Mass235.07
IUPAC Name4-ethyl-5-methyl-2-pyrrol-1-ylthiophene-3-carboxylic acid
SMILESCCc1c(C)sc(-n2cccc2)c1C(=O)O
InChIInChI=1S/C12H13NO2S/c1-3-9-8(2)16-11(10(9)12(14)15)13-6-4-5-7-13/h4-7H,3H2,1-2H3,(H,14,15)
InChIKeyVANSVYGSBQYVQL-UHFFFAOYSA-N
XLogP3.11
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-5-methyl-2-pyrrol-1-ylthiophene-3-carboxylic acid?
The IUPAC name of 4-ethyl-5-methyl-2-pyrrol-1-ylthiophene-3-carboxylic acid (CID 17390003) is 4-ethyl-5-methyl-2-pyrrol-1-ylthiophene-3-carboxylic acid.
What is the SMILES notation for 4-ethyl-5-methyl-2-pyrrol-1-ylthiophene-3-carboxylic acid?
The canonical SMILES for 4-ethyl-5-methyl-2-pyrrol-1-ylthiophene-3-carboxylic acid is CCc1c(C)sc(-n2cccc2)c1C(=O)O.
What is the InChIKey of 4-ethyl-5-methyl-2-pyrrol-1-ylthiophene-3-carboxylic acid?
The InChIKey is VANSVYGSBQYVQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2S/c1-3-9-8(2)16-11(10(9)12(14)15)13-6-4-5-7-13/h4-7H,3H2,1-2H3,(H,14,15).
What are the key properties of 4-ethyl-5-methyl-2-pyrrol-1-ylthiophene-3-carboxylic acid?
4-ethyl-5-methyl-2-pyrrol-1-ylthiophene-3-carboxylic acid has a molecular weight of 235.31 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-5-methyl-2-pyrrol-1-ylthiophene-3-carboxylic acid is sourced from PubChem (CID 17390003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).