2-[(2,3,4-trifluorophenyl)carbamoylamino]thiophene-3-carboxylic acid

C12H7F3N2O3S — CID 63113570

IUPAC2-[(2,3,4-trifluorophenyl)carbamoylamino]thiophene-3-carboxylic acid
SMILESO=C(Nc1ccc(F)c(F)c1F)Nc1sccc1C(=O)O
InChIInChI=1S/C12H7F3N2O3S/c13-6-1-2-7(9(15)8(6)14)16-12(20)17-10-5(11(18)19)3-4-21-10/h1-4H,(H,18,19)(H2,16,17,20)
InChIKeyFEQLVYUFZVAMOI-UHFFFAOYSA-N
MW316.26 g/mol
LogP3.51
Rot. Bonds3

About 2-[(2,3,4-trifluorophenyl)carbamoylamino]thiophene-3-carboxylic acid

2-[(2,3,4-trifluorophenyl)carbamoylamino]thiophene-3-carboxylic acid (PubChem CID 63113570) has the molecular formula C12H7F3N2O3S and a molecular weight of 316.26 g/mol. Its IUPAC name is 2-[(2,3,4-trifluorophenyl)carbamoylamino]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[(2,3,4-trifluorophenyl)carbamoylamino]thiophene-3-carboxylic acid
PubChem CID63113570
Molecular FormulaC12H7F3N2O3S
Molecular Weight316.26 g/mol
Exact Mass316.01
IUPAC Name2-[(2,3,4-trifluorophenyl)carbamoylamino]thiophene-3-carboxylic acid
SMILESO=C(Nc1ccc(F)c(F)c1F)Nc1sccc1C(=O)O
InChIInChI=1S/C12H7F3N2O3S/c13-6-1-2-7(9(15)8(6)14)16-12(20)17-10-5(11(18)19)3-4-21-10/h1-4H,(H,18,19)(H2,16,17,20)
InChIKeyFEQLVYUFZVAMOI-UHFFFAOYSA-N
XLogP3.51
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.26
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 2-[(2,3,4-trifluorophenyl)carbamoylamino]thiophene-3-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

Related Compounds

2-[(4-chloro-2-fluorophenyl)carbamoylamino]thiophene-3-carboxylic acid
CID 63113787
2-[(2-fluoro-4-methylphenyl)carbamoylamino]thiophene-3-carboxylic acid
CID 63113969
2-[(5-bromo-2,4-difluorophenyl)carbamoylamino]thiophene-3-carboxylic acid
CID 102854176
2-[(2-iodophenyl)carbamoylamino]thiophene-3-carboxylic acid
CID 55179434
2-[(3-hydroxy-2,4-dimethylphenyl)carbamoylamino]thiophene-3-carboxylic acid
CID 63114163
2-[(4-bromo-2-methylphenyl)carbamoylamino]thiophene-3-carboxylic acid
CID 63113553
2-[(3-fluoro-4-methylphenyl)carbamoylamino]thiophene-3-carboxylic acid
CID 63113495
2-(naphthalen-1-ylcarbamoylamino)thiophene-3-carboxylic acid
CID 16771814
2-[(3-chloro-2-methylphenyl)carbamoylamino]thiophene-3-carboxylic acid
CID 63113551
1-(2,4-difluorophenyl)-3-(2,3,4-trifluorophenyl)urea
CID 108892630
2-(cyclopropylcarbamoylamino)thiophene-3-carboxylic acid
CID 62700415
1-(4-phenylphenyl)-3-(2,3,4-trifluorophenyl)urea
CID 108867200

Frequently Asked Questions

What is the IUPAC name of 2-[(2,3,4-trifluorophenyl)carbamoylamino]thiophene-3-carboxylic acid?
The IUPAC name of 2-[(2,3,4-trifluorophenyl)carbamoylamino]thiophene-3-carboxylic acid (CID 63113570) is 2-[(2,3,4-trifluorophenyl)carbamoylamino]thiophene-3-carboxylic acid.
What is the SMILES notation for 2-[(2,3,4-trifluorophenyl)carbamoylamino]thiophene-3-carboxylic acid?
The canonical SMILES for 2-[(2,3,4-trifluorophenyl)carbamoylamino]thiophene-3-carboxylic acid is O=C(Nc1ccc(F)c(F)c1F)Nc1sccc1C(=O)O.
What is the InChIKey of 2-[(2,3,4-trifluorophenyl)carbamoylamino]thiophene-3-carboxylic acid?
The InChIKey is FEQLVYUFZVAMOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F3N2O3S/c13-6-1-2-7(9(15)8(6)14)16-12(20)17-10-5(11(18)19)3-4-21-10/h1-4H,(H,18,19)(H2,16,17,20).
What are the key properties of 2-[(2,3,4-trifluorophenyl)carbamoylamino]thiophene-3-carboxylic acid?
2-[(2,3,4-trifluorophenyl)carbamoylamino]thiophene-3-carboxylic acid has a molecular weight of 316.26 g/mol, XLogP of 3.51, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3,4-trifluorophenyl)carbamoylamino]thiophene-3-carboxylic acid is sourced from PubChem (CID 63113570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).