2-[2-[methyl-(2-thiophen-2-ylacetyl)amino]ethyl]benzoic acid

C16H17NO3S — CID 104546869

IUPAC2-[2-[methyl-(2-thiophen-2-ylacetyl)amino]ethyl]benzoic acid
SMILESCN(CCc1ccccc1C(=O)O)C(=O)Cc1cccs1
InChIInChI=1S/C16H17NO3S/c1-17(15(18)11-13-6-4-10-21-13)9-8-12-5-2-3-7-14(12)16(19)20/h2-7,10H,8-9,11H2,1H3,(H,19,20)
InChIKeyYVZONCRQEYZNJE-UHFFFAOYSA-N
MW303.38 g/mol
LogP2.69
Rot. Bonds6

About 2-[2-[methyl-(2-thiophen-2-ylacetyl)amino]ethyl]benzoic acid

2-[2-[methyl-(2-thiophen-2-ylacetyl)amino]ethyl]benzoic acid (PubChem CID 104546869) has the molecular formula C16H17NO3S and a molecular weight of 303.38 g/mol. Its IUPAC name is 2-[2-[methyl-(2-thiophen-2-ylacetyl)amino]ethyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[methyl-(2-thiophen-2-ylacetyl)amino]ethyl]benzoic acid
PubChem CID104546869
Molecular FormulaC16H17NO3S
Molecular Weight303.38 g/mol
Exact Mass303.09
IUPAC Name2-[2-[methyl-(2-thiophen-2-ylacetyl)amino]ethyl]benzoic acid
SMILESCN(CCc1ccccc1C(=O)O)C(=O)Cc1cccs1
InChIInChI=1S/C16H17NO3S/c1-17(15(18)11-13-6-4-10-21-13)9-8-12-5-2-3-7-14(12)16(19)20/h2-7,10H,8-9,11H2,1H3,(H,19,20)
InChIKeyYVZONCRQEYZNJE-UHFFFAOYSA-N
XLogP2.69
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-[methyl(3-methylsulfanylpropanoyl)amino]ethyl]benzoic acid
CID 104547060
2-[2-[3-methoxypropanoyl(methyl)amino]ethyl]benzoic acid
CID 113425626
2-[2-[[2-(cyclopropylamino)acetyl]-methylamino]ethyl]benzoic acid
CID 104548350
2-[2-[methyl-[2-(propan-2-ylamino)acetyl]amino]ethyl]benzoic acid
CID 104548309
2-[2-[2-(dimethylamino)ethyl-methylamino]-2-oxoethyl]benzoic acid
CID 104601568
N-methyl-N-(2-morpholin-4-ylethyl)-2-thiophen-2-ylacetamide
CID 110753224
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-thiophen-2-ylacetamide
CID 42695652
2-[2-[but-2-ynoyl(methyl)amino]ethyl]benzoic acid
CID 107986971
2-[2-[[(E)-but-2-enoyl]-methylamino]ethyl]benzoic acid
CID 104546895
2-[2-[2-aminopropanoyl(methyl)amino]ethyl]benzoic acid
CID 104548321
2-[2-[(5-amino-4-methylpentanoyl)-methylamino]ethyl]benzoic acid
CID 104548346
5-[methyl(2-thiophen-2-ylethyl)amino]-5-oxopentanoic acid
CID 79476519

Frequently Asked Questions

What is the IUPAC name of 2-[2-[methyl-(2-thiophen-2-ylacetyl)amino]ethyl]benzoic acid?
The IUPAC name of 2-[2-[methyl-(2-thiophen-2-ylacetyl)amino]ethyl]benzoic acid (CID 104546869) is 2-[2-[methyl-(2-thiophen-2-ylacetyl)amino]ethyl]benzoic acid.
What is the SMILES notation for 2-[2-[methyl-(2-thiophen-2-ylacetyl)amino]ethyl]benzoic acid?
The canonical SMILES for 2-[2-[methyl-(2-thiophen-2-ylacetyl)amino]ethyl]benzoic acid is CN(CCc1ccccc1C(=O)O)C(=O)Cc1cccs1.
What is the InChIKey of 2-[2-[methyl-(2-thiophen-2-ylacetyl)amino]ethyl]benzoic acid?
The InChIKey is YVZONCRQEYZNJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3S/c1-17(15(18)11-13-6-4-10-21-13)9-8-12-5-2-3-7-14(12)16(19)20/h2-7,10H,8-9,11H2,1H3,(H,19,20).
What are the key properties of 2-[2-[methyl-(2-thiophen-2-ylacetyl)amino]ethyl]benzoic acid?
2-[2-[methyl-(2-thiophen-2-ylacetyl)amino]ethyl]benzoic acid has a molecular weight of 303.38 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[methyl-(2-thiophen-2-ylacetyl)amino]ethyl]benzoic acid is sourced from PubChem (CID 104546869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).