2-[(5-bromo-2,4-difluorophenyl)carbamoylamino]thiophene-3-carboxylic acid

C12H7BrF2N2O3S — CID 102854176

IUPAC2-[(5-bromo-2,4-difluorophenyl)carbamoylamino]thiophene-3-carboxylic acid
SMILESO=C(Nc1cc(Br)c(F)cc1F)Nc1sccc1C(=O)O
InChIInChI=1S/C12H7BrF2N2O3S/c13-6-3-9(8(15)4-7(6)14)16-12(20)17-10-5(11(18)19)1-2-21-10/h1-4H,(H,18,19)(H2,16,17,20)
InChIKeyJKPCKIJWSUFAKJ-UHFFFAOYSA-N
MW377.17 g/mol
LogP4.13
Rot. Bonds3

About 2-[(5-bromo-2,4-difluorophenyl)carbamoylamino]thiophene-3-carboxylic acid

2-[(5-bromo-2,4-difluorophenyl)carbamoylamino]thiophene-3-carboxylic acid (PubChem CID 102854176) has the molecular formula C12H7BrF2N2O3S and a molecular weight of 377.17 g/mol. Its IUPAC name is 2-[(5-bromo-2,4-difluorophenyl)carbamoylamino]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[(5-bromo-2,4-difluorophenyl)carbamoylamino]thiophene-3-carboxylic acid
PubChem CID102854176
Molecular FormulaC12H7BrF2N2O3S
Molecular Weight377.17 g/mol
Exact Mass375.93
IUPAC Name2-[(5-bromo-2,4-difluorophenyl)carbamoylamino]thiophene-3-carboxylic acid
SMILESO=C(Nc1cc(Br)c(F)cc1F)Nc1sccc1C(=O)O
InChIInChI=1S/C12H7BrF2N2O3S/c13-6-3-9(8(15)4-7(6)14)16-12(20)17-10-5(11(18)19)1-2-21-10/h1-4H,(H,18,19)(H2,16,17,20)
InChIKeyJKPCKIJWSUFAKJ-UHFFFAOYSA-N
XLogP4.13
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.17
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 2-[(5-bromo-2,4-difluorophenyl)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-[(2,3,4-trifluorophenyl)carbamoylamino]thiophene-3-carboxylic acid
CID 63113570
2-[(4-bromo-2-methylphenyl)carbamoylamino]thiophene-3-carboxylic acid
CID 63113553
2-[(5-bromo-2,4-difluorophenyl)carbamoyl]benzoic acid
CID 102852549
2-[(3-fluoro-4-methylphenyl)carbamoylamino]thiophene-3-carboxylic acid
CID 63113495
2-[(2-iodophenyl)carbamoylamino]thiophene-3-carboxylic acid
CID 55179434
2-(naphthalen-1-ylcarbamoylamino)thiophene-3-carboxylic acid
CID 16771814
2-(5-bromo-2,4-difluoroanilino)-2-oxoacetic acid
CID 102854660
5-[(5-bromo-2,4-difluorophenyl)carbamoyl]thiophene-2-carboxylic acid
CID 102854653
2-[(3-hydroxy-2,4-dimethylphenyl)carbamoylamino]thiophene-3-carboxylic acid
CID 63114163
2-[(5-bromo-2-chlorobenzoyl)amino]thiophene-3-carboxylic acid
CID 43171469

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2,4-difluorophenyl)carbamoylamino]thiophene-3-carboxylic acid?
The IUPAC name of 2-[(5-bromo-2,4-difluorophenyl)carbamoylamino]thiophene-3-carboxylic acid (CID 102854176) is 2-[(5-bromo-2,4-difluorophenyl)carbamoylamino]thiophene-3-carboxylic acid.
What is the SMILES notation for 2-[(5-bromo-2,4-difluorophenyl)carbamoylamino]thiophene-3-carboxylic acid?
The canonical SMILES for 2-[(5-bromo-2,4-difluorophenyl)carbamoylamino]thiophene-3-carboxylic acid is O=C(Nc1cc(Br)c(F)cc1F)Nc1sccc1C(=O)O.
What is the InChIKey of 2-[(5-bromo-2,4-difluorophenyl)carbamoylamino]thiophene-3-carboxylic acid?
The InChIKey is JKPCKIJWSUFAKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrF2N2O3S/c13-6-3-9(8(15)4-7(6)14)16-12(20)17-10-5(11(18)19)1-2-21-10/h1-4H,(H,18,19)(H2,16,17,20).
What are the key properties of 2-[(5-bromo-2,4-difluorophenyl)carbamoylamino]thiophene-3-carboxylic acid?
2-[(5-bromo-2,4-difluorophenyl)carbamoylamino]thiophene-3-carboxylic acid has a molecular weight of 377.17 g/mol, XLogP of 4.13, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2,4-difluorophenyl)carbamoylamino]thiophene-3-carboxylic acid is sourced from PubChem (CID 102854176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).