2-[(4-bromo-2-methylphenyl)carbamoylamino]thiophene-3-carboxylic acid

C13H11BrN2O3S — CID 63113553

IUPAC2-[(4-bromo-2-methylphenyl)carbamoylamino]thiophene-3-carboxylic acid
SMILESCc1cc(Br)ccc1NC(=O)Nc1sccc1C(=O)O
InChIInChI=1S/C13H11BrN2O3S/c1-7-6-8(14)2-3-10(7)15-13(19)16-11-9(12(17)18)4-5-20-11/h2-6H,1H3,(H,17,18)(H2,15,16,19)
InChIKeyCQTGFNJRMCGUSE-UHFFFAOYSA-N
MW355.21 g/mol
LogP4.16
Rot. Bonds3

About 2-[(4-bromo-2-methylphenyl)carbamoylamino]thiophene-3-carboxylic acid

2-[(4-bromo-2-methylphenyl)carbamoylamino]thiophene-3-carboxylic acid (PubChem CID 63113553) has the molecular formula C13H11BrN2O3S and a molecular weight of 355.21 g/mol. Its IUPAC name is 2-[(4-bromo-2-methylphenyl)carbamoylamino]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[(4-bromo-2-methylphenyl)carbamoylamino]thiophene-3-carboxylic acid
PubChem CID63113553
Molecular FormulaC13H11BrN2O3S
Molecular Weight355.21 g/mol
Exact Mass353.97
IUPAC Name2-[(4-bromo-2-methylphenyl)carbamoylamino]thiophene-3-carboxylic acid
SMILESCc1cc(Br)ccc1NC(=O)Nc1sccc1C(=O)O
InChIInChI=1S/C13H11BrN2O3S/c1-7-6-8(14)2-3-10(7)15-13(19)16-11-9(12(17)18)4-5-20-11/h2-6H,1H3,(H,17,18)(H2,15,16,19)
InChIKeyCQTGFNJRMCGUSE-UHFFFAOYSA-N
XLogP4.16
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.21
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-hydroxy-2,4-dimethylphenyl)carbamoylamino]thiophene-3-carboxylic acid
CID 63114163
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-[(5-bromo-2-chlorobenzoyl)amino]thiophene-3-carboxylic acid
CID 43171469
1-(4-bromo-2-methylphenyl)-3-(2-methylphenyl)urea
CID 108894214
2-[(3-chloro-4-methylphenyl)carbamoylamino]thiophene-3-carboxylic acid
CID 43515064
2-[(4-chloro-2-fluorophenyl)carbamoylamino]thiophene-3-carboxylic acid
CID 63113787
2-[(2,3,4-trifluorophenyl)carbamoylamino]thiophene-3-carboxylic acid
CID 63113570
2-[(3-chloro-2-methylphenyl)carbamoylamino]thiophene-3-carboxylic acid
CID 63113551
2-[(3-fluoro-4-methylphenyl)carbamoylamino]thiophene-3-carboxylic acid
CID 63113495
4-bromo-N-(4-bromo-2-methylphenyl)-2-methylbenzamide
CID 43629933
2-[(1,3-dimethylpyrazol-4-yl)carbamoylamino]thiophene-3-carboxylic acid
CID 102806241

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2-methylphenyl)carbamoylamino]thiophene-3-carboxylic acid?
The IUPAC name of 2-[(4-bromo-2-methylphenyl)carbamoylamino]thiophene-3-carboxylic acid (CID 63113553) is 2-[(4-bromo-2-methylphenyl)carbamoylamino]thiophene-3-carboxylic acid.
What is the SMILES notation for 2-[(4-bromo-2-methylphenyl)carbamoylamino]thiophene-3-carboxylic acid?
The canonical SMILES for 2-[(4-bromo-2-methylphenyl)carbamoylamino]thiophene-3-carboxylic acid is Cc1cc(Br)ccc1NC(=O)Nc1sccc1C(=O)O.
What is the InChIKey of 2-[(4-bromo-2-methylphenyl)carbamoylamino]thiophene-3-carboxylic acid?
The InChIKey is CQTGFNJRMCGUSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O3S/c1-7-6-8(14)2-3-10(7)15-13(19)16-11-9(12(17)18)4-5-20-11/h2-6H,1H3,(H,17,18)(H2,15,16,19).
What are the key properties of 2-[(4-bromo-2-methylphenyl)carbamoylamino]thiophene-3-carboxylic acid?
2-[(4-bromo-2-methylphenyl)carbamoylamino]thiophene-3-carboxylic acid has a molecular weight of 355.21 g/mol, XLogP of 4.16, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-2-methylphenyl)carbamoylamino]thiophene-3-carboxylic acid is sourced from PubChem (CID 63113553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).