4-[[methyl(2-thiophen-2-ylpropanoyl)amino]methyl]benzoic acid

C16H17NO3S — CID 75513441

IUPAC4-[[methyl(2-thiophen-2-ylpropanoyl)amino]methyl]benzoic acid
SMILESCC(C(=O)N(C)Cc1ccc(C(=O)O)cc1)c1cccs1
InChIInChI=1S/C16H17NO3S/c1-11(14-4-3-9-21-14)15(18)17(2)10-12-5-7-13(8-6-12)16(19)20/h3-9,11H,10H2,1-2H3,(H,19,20)
InChIKeyNKSGXCIMLYSTAW-UHFFFAOYSA-N
MW303.38 g/mol
LogP3.21
Rot. Bonds5

About 4-[[methyl(2-thiophen-2-ylpropanoyl)amino]methyl]benzoic acid

4-[[methyl(2-thiophen-2-ylpropanoyl)amino]methyl]benzoic acid (PubChem CID 75513441) has the molecular formula C16H17NO3S and a molecular weight of 303.38 g/mol. Its IUPAC name is 4-[[methyl(2-thiophen-2-ylpropanoyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[methyl(2-thiophen-2-ylpropanoyl)amino]methyl]benzoic acid
PubChem CID75513441
Molecular FormulaC16H17NO3S
Molecular Weight303.38 g/mol
Exact Mass303.09
IUPAC Name4-[[methyl(2-thiophen-2-ylpropanoyl)amino]methyl]benzoic acid
SMILESCC(C(=O)N(C)Cc1ccc(C(=O)O)cc1)c1cccs1
InChIInChI=1S/C16H17NO3S/c1-11(14-4-3-9-21-14)15(18)17(2)10-12-5-7-13(8-6-12)16(19)20/h3-9,11H,10H2,1-2H3,(H,19,20)
InChIKeyNKSGXCIMLYSTAW-UHFFFAOYSA-N
XLogP3.21
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[[methyl(2-thiophen-2-ylpropanoyl)amino]methyl]benzoic 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-amino-N-[(4-hydroxyphenyl)methyl]-N-methyl-2-thiophen-2-ylacetamide
CID 115286743
2-amino-N-[(4-fluorophenyl)methyl]-N-methyl-2-thiophen-2-ylacetamide
CID 115286090
4-[[methyl(1-thiophen-2-ylethyl)amino]methyl]benzamide
CID 42926219
4-[[methyl(thiophen-2-ylsulfonyl)amino]methyl]benzoic acid
CID 60750528
4-[[methyl(propan-2-ylcarbamoyl)amino]methyl]benzoic acid
CID 60977930
4-[[carbamoyl(methyl)amino]methyl]benzoic acid
CID 23550089
(2R)-N-[(4-fluorophenyl)methyl]-N-methyl-2-phenylpropanamide
CID 124598211
4-[[(3-ethylthiophene-2-carbonyl)-methylamino]methyl]benzoic acid
CID 61357225
4-[[(3-chlorothiophene-2-carbonyl)-methylamino]methyl]benzoic acid
CID 80644635
methyl 4-[[[(1S)-2,2-dimethyl-1-thiophen-2-ylpropyl]carbamoyl-methylamino]methyl]benzoate
CID 97006015
4-[2-[[4-[[methyl(2-methylpropanoyl)amino]methyl]benzoyl]amino]ethyl]benzoic acid
CID 120513002
4-[[methyl(pyrrolidine-1-carbonyl)amino]methyl]benzoic acid
CID 61187481

Frequently Asked Questions

What is the IUPAC name of 4-[[methyl(2-thiophen-2-ylpropanoyl)amino]methyl]benzoic acid?
The IUPAC name of 4-[[methyl(2-thiophen-2-ylpropanoyl)amino]methyl]benzoic acid (CID 75513441) is 4-[[methyl(2-thiophen-2-ylpropanoyl)amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[methyl(2-thiophen-2-ylpropanoyl)amino]methyl]benzoic acid?
The canonical SMILES for 4-[[methyl(2-thiophen-2-ylpropanoyl)amino]methyl]benzoic acid is CC(C(=O)N(C)Cc1ccc(C(=O)O)cc1)c1cccs1.
What is the InChIKey of 4-[[methyl(2-thiophen-2-ylpropanoyl)amino]methyl]benzoic acid?
The InChIKey is NKSGXCIMLYSTAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3S/c1-11(14-4-3-9-21-14)15(18)17(2)10-12-5-7-13(8-6-12)16(19)20/h3-9,11H,10H2,1-2H3,(H,19,20).
What are the key properties of 4-[[methyl(2-thiophen-2-ylpropanoyl)amino]methyl]benzoic acid?
4-[[methyl(2-thiophen-2-ylpropanoyl)amino]methyl]benzoic acid has a molecular weight of 303.38 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[methyl(2-thiophen-2-ylpropanoyl)amino]methyl]benzoic acid is sourced from PubChem (CID 75513441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).