4-acetyl-1-(1-thiophen-2-ylethyl)pyrrole-2-carboxylic acid

C13H13NO3S — CID 114604042

IUPAC4-acetyl-1-(1-thiophen-2-ylethyl)pyrrole-2-carboxylic acid
SMILESCC(=O)c1cc(C(=O)O)n(C(C)c2cccs2)c1
InChIInChI=1S/C13H13NO3S/c1-8(12-4-3-5-18-12)14-7-10(9(2)15)6-11(14)13(16)17/h3-8H,1-2H3,(H,16,17)
InChIKeyFJFQMYHALHYSNC-UHFFFAOYSA-N
MW263.32 g/mol
LogP3.06
Rot. Bonds4

About 4-acetyl-1-(1-thiophen-2-ylethyl)pyrrole-2-carboxylic acid

4-acetyl-1-(1-thiophen-2-ylethyl)pyrrole-2-carboxylic acid (PubChem CID 114604042) has the molecular formula C13H13NO3S and a molecular weight of 263.32 g/mol. Its IUPAC name is 4-acetyl-1-(1-thiophen-2-ylethyl)pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-acetyl-1-(1-thiophen-2-ylethyl)pyrrole-2-carboxylic acid
PubChem CID114604042
Molecular FormulaC13H13NO3S
Molecular Weight263.32 g/mol
Exact Mass263.06
IUPAC Name4-acetyl-1-(1-thiophen-2-ylethyl)pyrrole-2-carboxylic acid
SMILESCC(=O)c1cc(C(=O)O)n(C(C)c2cccs2)c1
InChIInChI=1S/C13H13NO3S/c1-8(12-4-3-5-18-12)14-7-10(9(2)15)6-11(14)13(16)17/h3-8H,1-2H3,(H,16,17)
InChIKeyFJFQMYHALHYSNC-UHFFFAOYSA-N
XLogP3.06
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-1-(1-thiophen-2-ylethyl)pyrrole-2-carboxylic acid?
The IUPAC name of 4-acetyl-1-(1-thiophen-2-ylethyl)pyrrole-2-carboxylic acid (CID 114604042) is 4-acetyl-1-(1-thiophen-2-ylethyl)pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-acetyl-1-(1-thiophen-2-ylethyl)pyrrole-2-carboxylic acid?
The canonical SMILES for 4-acetyl-1-(1-thiophen-2-ylethyl)pyrrole-2-carboxylic acid is CC(=O)c1cc(C(=O)O)n(C(C)c2cccs2)c1.
What is the InChIKey of 4-acetyl-1-(1-thiophen-2-ylethyl)pyrrole-2-carboxylic acid?
The InChIKey is FJFQMYHALHYSNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3S/c1-8(12-4-3-5-18-12)14-7-10(9(2)15)6-11(14)13(16)17/h3-8H,1-2H3,(H,16,17).
What are the key properties of 4-acetyl-1-(1-thiophen-2-ylethyl)pyrrole-2-carboxylic acid?
4-acetyl-1-(1-thiophen-2-ylethyl)pyrrole-2-carboxylic acid has a molecular weight of 263.32 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-1-(1-thiophen-2-ylethyl)pyrrole-2-carboxylic acid is sourced from PubChem (CID 114604042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).