2-[N-[(5-bromothiophen-2-yl)methyl]-4-methylanilino]acetic acid

C14H14BrNO2S — CID 60840253

IUPAC2-[N-[(5-bromothiophen-2-yl)methyl]-4-methylanilino]acetic acid
SMILESCc1ccc(N(CC(=O)O)Cc2ccc(Br)s2)cc1
InChIInChI=1S/C14H14BrNO2S/c1-10-2-4-11(5-3-10)16(9-14(17)18)8-12-6-7-13(15)19-12/h2-7H,8-9H2,1H3,(H,17,18)
InChIKeyLQGLKZPHCACTRK-UHFFFAOYSA-N
MW340.24 g/mol
LogP3.91
Rot. Bonds5

About 2-[N-[(5-bromothiophen-2-yl)methyl]-4-methylanilino]acetic acid

2-[N-[(5-bromothiophen-2-yl)methyl]-4-methylanilino]acetic acid (PubChem CID 60840253) has the molecular formula C14H14BrNO2S and a molecular weight of 340.24 g/mol. Its IUPAC name is 2-[N-[(5-bromothiophen-2-yl)methyl]-4-methylanilino]acetic acid.

Molecular Properties

Compound Name2-[N-[(5-bromothiophen-2-yl)methyl]-4-methylanilino]acetic acid
PubChem CID60840253
Molecular FormulaC14H14BrNO2S
Molecular Weight340.24 g/mol
Exact Mass338.99
IUPAC Name2-[N-[(5-bromothiophen-2-yl)methyl]-4-methylanilino]acetic acid
SMILESCc1ccc(N(CC(=O)O)Cc2ccc(Br)s2)cc1
InChIInChI=1S/C14H14BrNO2S/c1-10-2-4-11(5-3-10)16(9-14(17)18)8-12-6-7-13(15)19-12/h2-7H,8-9H2,1H3,(H,17,18)
InChIKeyLQGLKZPHCACTRK-UHFFFAOYSA-N
XLogP3.91
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.24
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze 2-[N-[(5-bromothiophen-2-yl)methyl]-4-methylanilino]acetic 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-[N-[(5-methylthiophen-2-yl)methyl]anilino]acetic acid
CID 65059622
2-[N-[(2,5-dimethylphenyl)methyl]-4-methylanilino]acetic acid
CID 61482196
2-[N-[(5-bromo-3-pyridinyl)methyl]-4-methylanilino]acetic acid
CID 104800264
2-(4-methyl-N-propylanilino)acetic acid
CID 19875097
4-[(5-bromothiophen-2-yl)methyl-methylamino]benzoic acid
CID 117043131
2-[4-methyl-N-(3,3,3-trifluoropropyl)anilino]acetic acid
CID 64566736
2-(N-(2-hydroxy-2-methylpropyl)-4-methylanilino)acetic acid
CID 60884016
2-[(5-bromothiophen-2-yl)methyl-cyclopentylamino]acetic acid
CID 60834132
2-[(5-bromothiophen-2-yl)methyl-(cyclopropylmethyl)amino]acetic acid
CID 43656628
N-[(5-bromothiophen-2-yl)methyl]-N-methylcarbamoyl chloride
CID 115194760
2-(N-(3-amino-3-oxopropyl)-4-methylanilino)acetic acid
CID 60839570
2-[N-(2-methoxyethyl)-4-methylanilino]acetic acid
CID 60839571

Frequently Asked Questions

What is the IUPAC name of 2-[N-[(5-bromothiophen-2-yl)methyl]-4-methylanilino]acetic acid?
The IUPAC name of 2-[N-[(5-bromothiophen-2-yl)methyl]-4-methylanilino]acetic acid (CID 60840253) is 2-[N-[(5-bromothiophen-2-yl)methyl]-4-methylanilino]acetic acid.
What is the SMILES notation for 2-[N-[(5-bromothiophen-2-yl)methyl]-4-methylanilino]acetic acid?
The canonical SMILES for 2-[N-[(5-bromothiophen-2-yl)methyl]-4-methylanilino]acetic acid is Cc1ccc(N(CC(=O)O)Cc2ccc(Br)s2)cc1.
What is the InChIKey of 2-[N-[(5-bromothiophen-2-yl)methyl]-4-methylanilino]acetic acid?
The InChIKey is LQGLKZPHCACTRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO2S/c1-10-2-4-11(5-3-10)16(9-14(17)18)8-12-6-7-13(15)19-12/h2-7H,8-9H2,1H3,(H,17,18).
What are the key properties of 2-[N-[(5-bromothiophen-2-yl)methyl]-4-methylanilino]acetic acid?
2-[N-[(5-bromothiophen-2-yl)methyl]-4-methylanilino]acetic acid has a molecular weight of 340.24 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-[(5-bromothiophen-2-yl)methyl]-4-methylanilino]acetic acid is sourced from PubChem (CID 60840253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).