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

C12H6BrF2NO3S — CID 102854653

IUPAC5-[(5-bromo-2,4-difluorophenyl)carbamoyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(C(=O)Nc2cc(Br)c(F)cc2F)s1
InChIInChI=1S/C12H6BrF2NO3S/c13-5-3-8(7(15)4-6(5)14)16-11(17)9-1-2-10(20-9)12(18)19/h1-4H,(H,16,17)(H,18,19)
InChIKeyZHERITHJBONEQI-UHFFFAOYSA-N
MW362.15 g/mol
LogP3.74
Rot. Bonds3

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

5-[(5-bromo-2,4-difluorophenyl)carbamoyl]thiophene-2-carboxylic acid (PubChem CID 102854653) has the molecular formula C12H6BrF2NO3S and a molecular weight of 362.15 g/mol. Its IUPAC name is 5-[(5-bromo-2,4-difluorophenyl)carbamoyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[(5-bromo-2,4-difluorophenyl)carbamoyl]thiophene-2-carboxylic acid
PubChem CID102854653
Molecular FormulaC12H6BrF2NO3S
Molecular Weight362.15 g/mol
Exact Mass360.92
IUPAC Name5-[(5-bromo-2,4-difluorophenyl)carbamoyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(C(=O)Nc2cc(Br)c(F)cc2F)s1
InChIInChI=1S/C12H6BrF2NO3S/c13-5-3-8(7(15)4-6(5)14)16-11(17)9-1-2-10(20-9)12(18)19/h1-4H,(H,16,17)(H,18,19)
InChIKeyZHERITHJBONEQI-UHFFFAOYSA-N
XLogP3.74
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.15
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[(2,5-difluoro-4-methylphenyl)carbamoyl]thiophene-2-carboxylic acid
CID 103587004
2-[(5-bromo-2,4-difluorophenyl)carbamoyl]benzoic acid
CID 102852549
5-[(5-bromo-2,4-difluoroanilino)methyl]thiophene-2-carboxylic acid
CID 103268902
4-bromo-N-(5-bromo-2,4-difluorophenyl)benzamide
CID 102848004
4-[(4-bromo-2,5-difluorophenyl)carbamoyl]benzoic acid
CID 107615306
2-(5-bromo-2,4-difluoroanilino)-2-oxoacetic acid
CID 102854660
N-(4-bromo-2,5-difluorophenyl)-4-fluorobenzamide
CID 103842544
5-bromo-N-(5-bromo-2-fluorophenyl)thiophene-2-carboxamide
CID 61076675
5-[(4-chloro-2-methylphenyl)carbamoyl]thiophene-2-carboxylic acid
CID 43414411
N-(4-bromo-2,5-difluorophenyl)thiadiazole-5-carboxamide
CID 103842612
2-[(5-bromo-2,4-difluorophenyl)carbamoylamino]thiophene-3-carboxylic acid
CID 102854176
N-(5-bromo-2,4-difluorophenyl)-1H-indole-2-carboxamide
CID 102854713

Frequently Asked Questions

What is the IUPAC name of 5-[(5-bromo-2,4-difluorophenyl)carbamoyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[(5-bromo-2,4-difluorophenyl)carbamoyl]thiophene-2-carboxylic acid (CID 102854653) is 5-[(5-bromo-2,4-difluorophenyl)carbamoyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[(5-bromo-2,4-difluorophenyl)carbamoyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[(5-bromo-2,4-difluorophenyl)carbamoyl]thiophene-2-carboxylic acid is O=C(O)c1ccc(C(=O)Nc2cc(Br)c(F)cc2F)s1.
What is the InChIKey of 5-[(5-bromo-2,4-difluorophenyl)carbamoyl]thiophene-2-carboxylic acid?
The InChIKey is ZHERITHJBONEQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6BrF2NO3S/c13-5-3-8(7(15)4-6(5)14)16-11(17)9-1-2-10(20-9)12(18)19/h1-4H,(H,16,17)(H,18,19).
What are the key properties of 5-[(5-bromo-2,4-difluorophenyl)carbamoyl]thiophene-2-carboxylic acid?
5-[(5-bromo-2,4-difluorophenyl)carbamoyl]thiophene-2-carboxylic acid has a molecular weight of 362.15 g/mol, XLogP of 3.74, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-bromo-2,4-difluorophenyl)carbamoyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 102854653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).