5-[[(2-methyl-4-phenoxybutanoyl)amino]methyl]thiophene-2-carboxylic acid

C17H19NO4S — CID 122110538

IUPAC5-[[(2-methyl-4-phenoxybutanoyl)amino]methyl]thiophene-2-carboxylic acid
SMILESCC(CCOc1ccccc1)C(=O)NCc1ccc(C(=O)O)s1
InChIInChI=1S/C17H19NO4S/c1-12(9-10-22-13-5-3-2-4-6-13)16(19)18-11-14-7-8-15(23-14)17(20)21/h2-8,12H,9-11H2,1H3,(H,18,19)(H,20,21)
InChIKeyFXPNNILZAFFAMC-UHFFFAOYSA-N
MW333.41 g/mol
LogP3.17
Rot. Bonds8

About 5-[[(2-methyl-4-phenoxybutanoyl)amino]methyl]thiophene-2-carboxylic acid

5-[[(2-methyl-4-phenoxybutanoyl)amino]methyl]thiophene-2-carboxylic acid (PubChem CID 122110538) has the molecular formula C17H19NO4S and a molecular weight of 333.41 g/mol. Its IUPAC name is 5-[[(2-methyl-4-phenoxybutanoyl)amino]methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[[(2-methyl-4-phenoxybutanoyl)amino]methyl]thiophene-2-carboxylic acid
PubChem CID122110538
Molecular FormulaC17H19NO4S
Molecular Weight333.41 g/mol
Exact Mass333.10
IUPAC Name5-[[(2-methyl-4-phenoxybutanoyl)amino]methyl]thiophene-2-carboxylic acid
SMILESCC(CCOc1ccccc1)C(=O)NCc1ccc(C(=O)O)s1
InChIInChI=1S/C17H19NO4S/c1-12(9-10-22-13-5-3-2-4-6-13)16(19)18-11-14-7-8-15(23-14)17(20)21/h2-8,12H,9-11H2,1H3,(H,18,19)(H,20,21)
InChIKeyFXPNNILZAFFAMC-UHFFFAOYSA-N
XLogP3.17
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-[[(2-methyl-4-phenoxybutanoyl)amino]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-[[[3-(4-methoxyphenyl)-2-methylpropanoyl]amino]methyl]thiophene-2-carboxylic acid
CID 122110463
5-[[[4-(2-methoxyethoxy)benzoyl]amino]methyl]thiophene-2-carboxylic acid
CID 122110606
5-[[(2-benzyl-3-methylbutanoyl)amino]methyl]thiophene-2-carboxylic acid
CID 122110574
2,2-dimethyl-3-[(2-methyl-4-phenoxybutanoyl)amino]propanoic acid
CID 119250425
5-[[(2-ethoxy-2-phenylacetyl)amino]methyl]thiophene-2-carboxylic acid
CID 122110496
5-[[(3-cyclopentyl-2-methylpropanoyl)amino]methyl]thiophene-2-carboxylic acid
CID 122110600
5-[[[3-(2-methoxyethoxy)benzoyl]amino]methyl]thiophene-2-carboxylic acid
CID 122110764
N-(2-hydroxy-2,3-dimethylbutyl)-2-methyl-4-phenoxybutanamide
CID 111499105
N-[(1-hydroxycyclobutyl)methyl]-2-methyl-4-phenoxybutanamide
CID 111539402
N-[(1-hydroxycyclopentyl)methyl]-2-methyl-4-phenoxybutanamide
CID 111499089
(2R)-2-methyl-N-morpholin-4-yl-4-phenoxybutanamide
CID 95901650
2-methyl-N-morpholin-4-yl-4-phenoxybutanamide
CID 71985237

Frequently Asked Questions

What is the IUPAC name of 5-[[(2-methyl-4-phenoxybutanoyl)amino]methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[[(2-methyl-4-phenoxybutanoyl)amino]methyl]thiophene-2-carboxylic acid (CID 122110538) is 5-[[(2-methyl-4-phenoxybutanoyl)amino]methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[[(2-methyl-4-phenoxybutanoyl)amino]methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[[(2-methyl-4-phenoxybutanoyl)amino]methyl]thiophene-2-carboxylic acid is CC(CCOc1ccccc1)C(=O)NCc1ccc(C(=O)O)s1.
What is the InChIKey of 5-[[(2-methyl-4-phenoxybutanoyl)amino]methyl]thiophene-2-carboxylic acid?
The InChIKey is FXPNNILZAFFAMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4S/c1-12(9-10-22-13-5-3-2-4-6-13)16(19)18-11-14-7-8-15(23-14)17(20)21/h2-8,12H,9-11H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 5-[[(2-methyl-4-phenoxybutanoyl)amino]methyl]thiophene-2-carboxylic acid?
5-[[(2-methyl-4-phenoxybutanoyl)amino]methyl]thiophene-2-carboxylic acid has a molecular weight of 333.41 g/mol, XLogP of 3.17, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2-methyl-4-phenoxybutanoyl)amino]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 122110538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).