5-[[1-(2,2,2-trifluoroethyl)pyrrole-2-carbonyl]amino]thiophene-2-carboxylic acid

C12H9F3N2O3S — CID 114608675

IUPAC5-[[1-(2,2,2-trifluoroethyl)pyrrole-2-carbonyl]amino]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(NC(=O)c2cccn2CC(F)(F)F)s1
InChIInChI=1S/C12H9F3N2O3S/c13-12(14,15)6-17-5-1-2-7(17)10(18)16-9-4-3-8(21-9)11(19)20/h1-5H,6H2,(H,16,18)(H,19,20)
InChIKeyPUSGDPLSFJTINV-UHFFFAOYSA-N
MW318.28 g/mol
LogP3.06
Rot. Bonds4

About 5-[[1-(2,2,2-trifluoroethyl)pyrrole-2-carbonyl]amino]thiophene-2-carboxylic acid

5-[[1-(2,2,2-trifluoroethyl)pyrrole-2-carbonyl]amino]thiophene-2-carboxylic acid (PubChem CID 114608675) has the molecular formula C12H9F3N2O3S and a molecular weight of 318.28 g/mol. Its IUPAC name is 5-[[1-(2,2,2-trifluoroethyl)pyrrole-2-carbonyl]amino]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[[1-(2,2,2-trifluoroethyl)pyrrole-2-carbonyl]amino]thiophene-2-carboxylic acid
PubChem CID114608675
Molecular FormulaC12H9F3N2O3S
Molecular Weight318.28 g/mol
Exact Mass318.03
IUPAC Name5-[[1-(2,2,2-trifluoroethyl)pyrrole-2-carbonyl]amino]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(NC(=O)c2cccn2CC(F)(F)F)s1
InChIInChI=1S/C12H9F3N2O3S/c13-12(14,15)6-17-5-1-2-7(17)10(18)16-9-4-3-8(21-9)11(19)20/h1-5H,6H2,(H,16,18)(H,19,20)
InChIKeyPUSGDPLSFJTINV-UHFFFAOYSA-N
XLogP3.06
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.28
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-[[1-(2,2,2-trifluoroethyl)pyrrole-2-carbonyl]amino]thiophene-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(2,2,2-trifluoroethyl)pyrrole-2-carbonyl]amino]thiophene-2-carboxylic acid?
The IUPAC name of 5-[[1-(2,2,2-trifluoroethyl)pyrrole-2-carbonyl]amino]thiophene-2-carboxylic acid (CID 114608675) is 5-[[1-(2,2,2-trifluoroethyl)pyrrole-2-carbonyl]amino]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[[1-(2,2,2-trifluoroethyl)pyrrole-2-carbonyl]amino]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[[1-(2,2,2-trifluoroethyl)pyrrole-2-carbonyl]amino]thiophene-2-carboxylic acid is O=C(O)c1ccc(NC(=O)c2cccn2CC(F)(F)F)s1.
What is the InChIKey of 5-[[1-(2,2,2-trifluoroethyl)pyrrole-2-carbonyl]amino]thiophene-2-carboxylic acid?
The InChIKey is PUSGDPLSFJTINV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O3S/c13-12(14,15)6-17-5-1-2-7(17)10(18)16-9-4-3-8(21-9)11(19)20/h1-5H,6H2,(H,16,18)(H,19,20).
What are the key properties of 5-[[1-(2,2,2-trifluoroethyl)pyrrole-2-carbonyl]amino]thiophene-2-carboxylic acid?
5-[[1-(2,2,2-trifluoroethyl)pyrrole-2-carbonyl]amino]thiophene-2-carboxylic acid has a molecular weight of 318.28 g/mol, XLogP of 3.06, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(2,2,2-trifluoroethyl)pyrrole-2-carbonyl]amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 114608675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).