5-[(3-bromo-5-methylanilino)methyl]thiophene-2-carboxylic acid

C13H12BrNO2S — CID 107584230

IUPAC5-[(3-bromo-5-methylanilino)methyl]thiophene-2-carboxylic acid
SMILESCc1cc(Br)cc(NCc2ccc(C(=O)O)s2)c1
InChIInChI=1S/C13H12BrNO2S/c1-8-4-9(14)6-10(5-8)15-7-11-2-3-12(18-11)13(16)17/h2-6,15H,7H2,1H3,(H,16,17)
InChIKeyPMXZROZMQMNLOX-UHFFFAOYSA-N
MW326.22 g/mol
LogP4.13
Rot. Bonds4

About 5-[(3-bromo-5-methylanilino)methyl]thiophene-2-carboxylic acid

5-[(3-bromo-5-methylanilino)methyl]thiophene-2-carboxylic acid (PubChem CID 107584230) has the molecular formula C13H12BrNO2S and a molecular weight of 326.22 g/mol. Its IUPAC name is 5-[(3-bromo-5-methylanilino)methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[(3-bromo-5-methylanilino)methyl]thiophene-2-carboxylic acid
PubChem CID107584230
Molecular FormulaC13H12BrNO2S
Molecular Weight326.22 g/mol
Exact Mass324.98
IUPAC Name5-[(3-bromo-5-methylanilino)methyl]thiophene-2-carboxylic acid
SMILESCc1cc(Br)cc(NCc2ccc(C(=O)O)s2)c1
InChIInChI=1S/C13H12BrNO2S/c1-8-4-9(14)6-10(5-8)15-7-11-2-3-12(18-11)13(16)17/h2-6,15H,7H2,1H3,(H,16,17)
InChIKeyPMXZROZMQMNLOX-UHFFFAOYSA-N
XLogP4.13
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.22
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(4-bromo-2-fluoroanilino)methyl]thiophene-2-carboxylic acid
CID 103232861
2-[(3-bromo-5-methylanilino)methyl]benzoic acid
CID 107584215
5-[(2-bromo-5-chloroanilino)methyl]thiophene-2-carboxylic acid
CID 103259577
5-[(5-bromo-2,4-difluoroanilino)methyl]thiophene-2-carboxylic acid
CID 103268902
5-[[4-fluoro-3-(trifluoromethyl)anilino]methyl]thiophene-2-carboxylic acid
CID 103243138
5-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methyl]thiophene-2-carboxylic acid
CID 103232399
5-[[1-(4-bromophenyl)ethylamino]methyl]thiophene-2-carboxylic acid
CID 103245719
5-[(methoxyamino)methyl]thiophene-2-carboxylic acid
CID 103254308
3-(3-bromo-5-methylanilino)propanoic acid
CID 107583064
5-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]thiophene-2-carboxylic acid
CID 103261480
5-[[[2-methyl-2-(4-methylphenyl)propanoyl]amino]methyl]thiophene-2-carboxylic acid
CID 122110642
5-[(methylcarbamoylamino)methyl]thiophene-2-carboxylic acid
CID 84680344

Frequently Asked Questions

What is the IUPAC name of 5-[(3-bromo-5-methylanilino)methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[(3-bromo-5-methylanilino)methyl]thiophene-2-carboxylic acid (CID 107584230) is 5-[(3-bromo-5-methylanilino)methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[(3-bromo-5-methylanilino)methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[(3-bromo-5-methylanilino)methyl]thiophene-2-carboxylic acid is Cc1cc(Br)cc(NCc2ccc(C(=O)O)s2)c1.
What is the InChIKey of 5-[(3-bromo-5-methylanilino)methyl]thiophene-2-carboxylic acid?
The InChIKey is PMXZROZMQMNLOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO2S/c1-8-4-9(14)6-10(5-8)15-7-11-2-3-12(18-11)13(16)17/h2-6,15H,7H2,1H3,(H,16,17).
What are the key properties of 5-[(3-bromo-5-methylanilino)methyl]thiophene-2-carboxylic acid?
5-[(3-bromo-5-methylanilino)methyl]thiophene-2-carboxylic acid has a molecular weight of 326.22 g/mol, XLogP of 4.13, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-bromo-5-methylanilino)methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 107584230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).