2-[[(2,5-dichlorothiophene-3-carbonyl)amino]methyl]-2-ethylbutanoic acid

C12H15Cl2NO3S — CID 113352909

IUPAC2-[[(2,5-dichlorothiophene-3-carbonyl)amino]methyl]-2-ethylbutanoic acid
SMILESCCC(CC)(CNC(=O)c1cc(Cl)sc1Cl)C(=O)O
InChIInChI=1S/C12H15Cl2NO3S/c1-3-12(4-2,11(17)18)6-15-10(16)7-5-8(13)19-9(7)14/h5H,3-4,6H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyFWIGEVDBPADOEU-UHFFFAOYSA-N
MW324.23 g/mol
LogP3.68
Rot. Bonds6

About 2-[[(2,5-dichlorothiophene-3-carbonyl)amino]methyl]-2-ethylbutanoic acid

2-[[(2,5-dichlorothiophene-3-carbonyl)amino]methyl]-2-ethylbutanoic acid (PubChem CID 113352909) has the molecular formula C12H15Cl2NO3S and a molecular weight of 324.23 g/mol. Its IUPAC name is 2-[[(2,5-dichlorothiophene-3-carbonyl)amino]methyl]-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-[[(2,5-dichlorothiophene-3-carbonyl)amino]methyl]-2-ethylbutanoic acid
PubChem CID113352909
Molecular FormulaC12H15Cl2NO3S
Molecular Weight324.23 g/mol
Exact Mass323.01
IUPAC Name2-[[(2,5-dichlorothiophene-3-carbonyl)amino]methyl]-2-ethylbutanoic acid
SMILESCCC(CC)(CNC(=O)c1cc(Cl)sc1Cl)C(=O)O
InChIInChI=1S/C12H15Cl2NO3S/c1-3-12(4-2,11(17)18)6-15-10(16)7-5-8(13)19-9(7)14/h5H,3-4,6H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyFWIGEVDBPADOEU-UHFFFAOYSA-N
XLogP3.68
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.23
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[[(2,5-dichlorothiophene-3-carbonyl)amino]methyl]-2-ethylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[(2,5-dichlorothiophene-3-carbonyl)amino]methyl]-2-ethylbutanoic acid?
The IUPAC name of 2-[[(2,5-dichlorothiophene-3-carbonyl)amino]methyl]-2-ethylbutanoic acid (CID 113352909) is 2-[[(2,5-dichlorothiophene-3-carbonyl)amino]methyl]-2-ethylbutanoic acid.
What is the SMILES notation for 2-[[(2,5-dichlorothiophene-3-carbonyl)amino]methyl]-2-ethylbutanoic acid?
The canonical SMILES for 2-[[(2,5-dichlorothiophene-3-carbonyl)amino]methyl]-2-ethylbutanoic acid is CCC(CC)(CNC(=O)c1cc(Cl)sc1Cl)C(=O)O.
What is the InChIKey of 2-[[(2,5-dichlorothiophene-3-carbonyl)amino]methyl]-2-ethylbutanoic acid?
The InChIKey is FWIGEVDBPADOEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Cl2NO3S/c1-3-12(4-2,11(17)18)6-15-10(16)7-5-8(13)19-9(7)14/h5H,3-4,6H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 2-[[(2,5-dichlorothiophene-3-carbonyl)amino]methyl]-2-ethylbutanoic acid?
2-[[(2,5-dichlorothiophene-3-carbonyl)amino]methyl]-2-ethylbutanoic acid has a molecular weight of 324.23 g/mol, XLogP of 3.68, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2,5-dichlorothiophene-3-carbonyl)amino]methyl]-2-ethylbutanoic acid is sourced from PubChem (CID 113352909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).