3-methyl-5-oxo-5-(2-thiophen-2-ylanilino)pentanoic acid

C16H17NO3S — CID 62966107

IUPAC3-methyl-5-oxo-5-(2-thiophen-2-ylanilino)pentanoic acid
SMILESCC(CC(=O)O)CC(=O)Nc1ccccc1-c1cccs1
InChIInChI=1S/C16H17NO3S/c1-11(10-16(19)20)9-15(18)17-13-6-3-2-5-12(13)14-7-4-8-21-14/h2-8,11H,9-10H2,1H3,(H,17,18)(H,19,20)
InChIKeyIKZLXEHPFOFOPG-UHFFFAOYSA-N
MW303.38 g/mol
LogP3.85
Rot. Bonds6

About 3-methyl-5-oxo-5-(2-thiophen-2-ylanilino)pentanoic acid

3-methyl-5-oxo-5-(2-thiophen-2-ylanilino)pentanoic acid (PubChem CID 62966107) has the molecular formula C16H17NO3S and a molecular weight of 303.38 g/mol. Its IUPAC name is 3-methyl-5-oxo-5-(2-thiophen-2-ylanilino)pentanoic acid.

Molecular Properties

Compound Name3-methyl-5-oxo-5-(2-thiophen-2-ylanilino)pentanoic acid
PubChem CID62966107
Molecular FormulaC16H17NO3S
Molecular Weight303.38 g/mol
Exact Mass303.09
IUPAC Name3-methyl-5-oxo-5-(2-thiophen-2-ylanilino)pentanoic acid
SMILESCC(CC(=O)O)CC(=O)Nc1ccccc1-c1cccs1
InChIInChI=1S/C16H17NO3S/c1-11(10-16(19)20)9-15(18)17-13-6-3-2-5-12(13)14-7-4-8-21-14/h2-8,11H,9-10H2,1H3,(H,17,18)(H,19,20)
InChIKeyIKZLXEHPFOFOPG-UHFFFAOYSA-N
XLogP3.85
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-3-(methylamino)-N-(2-thiophen-2-ylphenyl)propanamide
CID 79195857
5-(2-chloroanilino)-3-methyl-5-oxopentanoic acid
CID 45126722
3-(tert-butylamino)-N-(2-thiophen-2-ylphenyl)propanamide
CID 60850106
2-(2-thiophen-2-ylanilino)propanoic acid
CID 66173526
2-(1,3-dioxoisoindol-2-yl)-N-(2-thiophen-2-ylphenyl)acetamide
CID 51286975
5-(2-cyanoanilino)-3-methyl-5-oxopentanoic acid
CID 55155791
3-methyl-5-oxo-5-(2-sulfamoylanilino)pentanoic acid
CID 62964751
2-(2-methoxyethylamino)-N-(2-thiophen-2-ylphenyl)acetamide;hydrochloride
CID 119399994
N-(2-thiophen-2-ylphenyl)thiophene-2-carboxamide
CID 17412743
(E)-4-oxo-4-(2-thiophen-2-ylanilino)but-2-enoic acid
CID 54868450
3-methyl-N,N'-bis(2-phenylphenyl)hexanediamide
CID 112830357
2-piperazin-1-yl-N-(2-thiophen-2-ylphenyl)acetamide
CID 60850013

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-oxo-5-(2-thiophen-2-ylanilino)pentanoic acid?
The IUPAC name of 3-methyl-5-oxo-5-(2-thiophen-2-ylanilino)pentanoic acid (CID 62966107) is 3-methyl-5-oxo-5-(2-thiophen-2-ylanilino)pentanoic acid.
What is the SMILES notation for 3-methyl-5-oxo-5-(2-thiophen-2-ylanilino)pentanoic acid?
The canonical SMILES for 3-methyl-5-oxo-5-(2-thiophen-2-ylanilino)pentanoic acid is CC(CC(=O)O)CC(=O)Nc1ccccc1-c1cccs1.
What is the InChIKey of 3-methyl-5-oxo-5-(2-thiophen-2-ylanilino)pentanoic acid?
The InChIKey is IKZLXEHPFOFOPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3S/c1-11(10-16(19)20)9-15(18)17-13-6-3-2-5-12(13)14-7-4-8-21-14/h2-8,11H,9-10H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 3-methyl-5-oxo-5-(2-thiophen-2-ylanilino)pentanoic acid?
3-methyl-5-oxo-5-(2-thiophen-2-ylanilino)pentanoic acid has a molecular weight of 303.38 g/mol, XLogP of 3.85, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-oxo-5-(2-thiophen-2-ylanilino)pentanoic acid is sourced from PubChem (CID 62966107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).