4-acetyl-1-(2-methyl-2-thiophen-2-ylpropyl)pyrrole-2-carboxylic acid

C15H17NO3S — CID 114606114

IUPAC4-acetyl-1-(2-methyl-2-thiophen-2-ylpropyl)pyrrole-2-carboxylic acid
SMILESCC(=O)c1cc(C(=O)O)n(CC(C)(C)c2cccs2)c1
InChIInChI=1S/C15H17NO3S/c1-10(17)11-7-12(14(18)19)16(8-11)9-15(2,3)13-5-4-6-20-13/h4-8H,9H2,1-3H3,(H,18,19)
InChIKeyOVUYHXSAUPEPGJ-UHFFFAOYSA-N
MW291.37 g/mol
LogP3.43
Rot. Bonds5

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

4-acetyl-1-(2-methyl-2-thiophen-2-ylpropyl)pyrrole-2-carboxylic acid (PubChem CID 114606114) has the molecular formula C15H17NO3S and a molecular weight of 291.37 g/mol. Its IUPAC name is 4-acetyl-1-(2-methyl-2-thiophen-2-ylpropyl)pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-acetyl-1-(2-methyl-2-thiophen-2-ylpropyl)pyrrole-2-carboxylic acid
PubChem CID114606114
Molecular FormulaC15H17NO3S
Molecular Weight291.37 g/mol
Exact Mass291.09
IUPAC Name4-acetyl-1-(2-methyl-2-thiophen-2-ylpropyl)pyrrole-2-carboxylic acid
SMILESCC(=O)c1cc(C(=O)O)n(CC(C)(C)c2cccs2)c1
InChIInChI=1S/C15H17NO3S/c1-10(17)11-7-12(14(18)19)16(8-11)9-15(2,3)13-5-4-6-20-13/h4-8H,9H2,1-3H3,(H,18,19)
InChIKeyOVUYHXSAUPEPGJ-UHFFFAOYSA-N
XLogP3.43
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-1-(2-methyl-2-thiophen-2-ylpropyl)pyrrole-2-carboxylic acid?
The IUPAC name of 4-acetyl-1-(2-methyl-2-thiophen-2-ylpropyl)pyrrole-2-carboxylic acid (CID 114606114) is 4-acetyl-1-(2-methyl-2-thiophen-2-ylpropyl)pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-acetyl-1-(2-methyl-2-thiophen-2-ylpropyl)pyrrole-2-carboxylic acid?
The canonical SMILES for 4-acetyl-1-(2-methyl-2-thiophen-2-ylpropyl)pyrrole-2-carboxylic acid is CC(=O)c1cc(C(=O)O)n(CC(C)(C)c2cccs2)c1.
What is the InChIKey of 4-acetyl-1-(2-methyl-2-thiophen-2-ylpropyl)pyrrole-2-carboxylic acid?
The InChIKey is OVUYHXSAUPEPGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3S/c1-10(17)11-7-12(14(18)19)16(8-11)9-15(2,3)13-5-4-6-20-13/h4-8H,9H2,1-3H3,(H,18,19).
What are the key properties of 4-acetyl-1-(2-methyl-2-thiophen-2-ylpropyl)pyrrole-2-carboxylic acid?
4-acetyl-1-(2-methyl-2-thiophen-2-ylpropyl)pyrrole-2-carboxylic acid has a molecular weight of 291.37 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-1-(2-methyl-2-thiophen-2-ylpropyl)pyrrole-2-carboxylic acid is sourced from PubChem (CID 114606114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).