5-[[1-(4-bromophenyl)ethylamino]methyl]thiophene-2-carboxylic acid

C14H14BrNO2S — CID 103245719

IUPAC5-[[1-(4-bromophenyl)ethylamino]methyl]thiophene-2-carboxylic acid
SMILESCC(NCc1ccc(C(=O)O)s1)c1ccc(Br)cc1
InChIInChI=1S/C14H14BrNO2S/c1-9(10-2-4-11(15)5-3-10)16-8-12-6-7-13(19-12)14(17)18/h2-7,9,16H,8H2,1H3,(H,17,18)
InChIKeyGVCQOCZNTLZJKQ-UHFFFAOYSA-N
MW340.24 g/mol
LogP4.06
Rot. Bonds5

About 5-[[1-(4-bromophenyl)ethylamino]methyl]thiophene-2-carboxylic acid

5-[[1-(4-bromophenyl)ethylamino]methyl]thiophene-2-carboxylic acid (PubChem CID 103245719) has the molecular formula C14H14BrNO2S and a molecular weight of 340.24 g/mol. Its IUPAC name is 5-[[1-(4-bromophenyl)ethylamino]methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[[1-(4-bromophenyl)ethylamino]methyl]thiophene-2-carboxylic acid
PubChem CID103245719
Molecular FormulaC14H14BrNO2S
Molecular Weight340.24 g/mol
Exact Mass338.99
IUPAC Name5-[[1-(4-bromophenyl)ethylamino]methyl]thiophene-2-carboxylic acid
SMILESCC(NCc1ccc(C(=O)O)s1)c1ccc(Br)cc1
InChIInChI=1S/C14H14BrNO2S/c1-9(10-2-4-11(15)5-3-10)16-8-12-6-7-13(19-12)14(17)18/h2-7,9,16H,8H2,1H3,(H,17,18)
InChIKeyGVCQOCZNTLZJKQ-UHFFFAOYSA-N
XLogP4.06
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.24
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 5-[[1-(4-bromophenyl)ethylamino]methyl]thiophene-2-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

5-[[[(1R)-1-(4-methoxyphenyl)ethyl]amino]methyl]thiophene-2-carboxylic acid
CID 103258542
5-[[[(1S)-1-pyridin-4-ylethyl]amino]methyl]thiophene-2-carboxylic acid
CID 103258908
1-(4-bromophenyl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine
CID 60663960
(1R)-1-(4-bromophenyl)-N-[(5-bromothiophen-2-yl)methyl]ethanamine
CID 78921804
5-[[1-(3-fluoro-4-methylphenyl)ethylamino]methyl]thiophene-2-carboxylic acid
CID 103256955
5-[[1-(3-chlorophenyl)ethylamino]methyl]thiophene-2-carboxylic acid
CID 103242506
4-[[[(1S)-1-(4-bromophenyl)ethyl]amino]methyl]benzoic acid
CID 81354918
5-[(1-cyclopropylethylamino)methyl]thiophene-2-carboxylic acid
CID 103238535
4-[[[(1R)-1-(4-bromophenyl)ethyl]amino]methyl]benzoic acid
CID 81353874
2-[5-[[[(1R)-1-(4-fluorophenyl)ethyl]amino]methyl]thiophen-2-yl]acetic acid
CID 82885615
3-[[1-(4-bromophenyl)ethylamino]methyl]furan-2-carboxylic acid
CID 103245714
1-phenyl-N-[[5-[(1-phenylethylamino)methyl]thiophen-2-yl]methyl]ethanamine
CID 78022429

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(4-bromophenyl)ethylamino]methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[[1-(4-bromophenyl)ethylamino]methyl]thiophene-2-carboxylic acid (CID 103245719) is 5-[[1-(4-bromophenyl)ethylamino]methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[[1-(4-bromophenyl)ethylamino]methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[[1-(4-bromophenyl)ethylamino]methyl]thiophene-2-carboxylic acid is CC(NCc1ccc(C(=O)O)s1)c1ccc(Br)cc1.
What is the InChIKey of 5-[[1-(4-bromophenyl)ethylamino]methyl]thiophene-2-carboxylic acid?
The InChIKey is GVCQOCZNTLZJKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO2S/c1-9(10-2-4-11(15)5-3-10)16-8-12-6-7-13(19-12)14(17)18/h2-7,9,16H,8H2,1H3,(H,17,18).
What are the key properties of 5-[[1-(4-bromophenyl)ethylamino]methyl]thiophene-2-carboxylic acid?
5-[[1-(4-bromophenyl)ethylamino]methyl]thiophene-2-carboxylic acid has a molecular weight of 340.24 g/mol, XLogP of 4.06, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(4-bromophenyl)ethylamino]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 103245719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).