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

C12H10F2N2O3S — CID 114608678

IUPAC5-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(NC(=O)c2cccn2CC(F)F)s1
InChIInChI=1S/C12H10F2N2O3S/c13-9(14)6-16-5-1-2-7(16)11(17)15-10-4-3-8(20-10)12(18)19/h1-5,9H,6H2,(H,15,17)(H,18,19)
InChIKeyCIOGANOTIKFOPO-UHFFFAOYSA-N
MW300.29 g/mol
LogP2.77
Rot. Bonds5

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

5-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]thiophene-2-carboxylic acid (PubChem CID 114608678) has the molecular formula C12H10F2N2O3S and a molecular weight of 300.29 g/mol. Its IUPAC name is 5-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]thiophene-2-carboxylic acid
PubChem CID114608678
Molecular FormulaC12H10F2N2O3S
Molecular Weight300.29 g/mol
Exact Mass300.04
IUPAC Name5-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(NC(=O)c2cccn2CC(F)F)s1
InChIInChI=1S/C12H10F2N2O3S/c13-9(14)6-16-5-1-2-7(16)11(17)15-10-4-3-8(20-10)12(18)19/h1-5,9H,6H2,(H,15,17)(H,18,19)
InChIKeyCIOGANOTIKFOPO-UHFFFAOYSA-N
XLogP2.77
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.29
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-[[1-(2,2-difluoroethyl)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-difluoroethyl)pyrrole-2-carbonyl]amino]thiophene-2-carboxylic acid?
The IUPAC name of 5-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]thiophene-2-carboxylic acid (CID 114608678) is 5-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]thiophene-2-carboxylic acid is O=C(O)c1ccc(NC(=O)c2cccn2CC(F)F)s1.
What is the InChIKey of 5-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]thiophene-2-carboxylic acid?
The InChIKey is CIOGANOTIKFOPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F2N2O3S/c13-9(14)6-16-5-1-2-7(16)11(17)15-10-4-3-8(20-10)12(18)19/h1-5,9H,6H2,(H,15,17)(H,18,19).
What are the key properties of 5-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]thiophene-2-carboxylic acid?
5-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]thiophene-2-carboxylic acid has a molecular weight of 300.29 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(2,2-difluoroethyl)pyrrole-2-carbonyl]amino]thiophene-2-carboxylic acid is sourced from PubChem (CID 114608678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).