3-[(2,5-dichlorothiophene-3-carbonyl)-(oxan-4-yl)amino]propanoic acid

C13H15Cl2NO4S — CID 119212355

IUPAC3-[(2,5-dichlorothiophene-3-carbonyl)-(oxan-4-yl)amino]propanoic acid
SMILESO=C(O)CCN(C(=O)c1cc(Cl)sc1Cl)C1CCOCC1
InChIInChI=1S/C13H15Cl2NO4S/c14-10-7-9(12(15)21-10)13(19)16(4-1-11(17)18)8-2-5-20-6-3-8/h7-8H,1-6H2,(H,17,18)
InChIKeyLJBKNXWYEFHXQP-UHFFFAOYSA-N
MW352.24 g/mol
LogP3.15
Rot. Bonds5

About 3-[(2,5-dichlorothiophene-3-carbonyl)-(oxan-4-yl)amino]propanoic acid

3-[(2,5-dichlorothiophene-3-carbonyl)-(oxan-4-yl)amino]propanoic acid (PubChem CID 119212355) has the molecular formula C13H15Cl2NO4S and a molecular weight of 352.24 g/mol. Its IUPAC name is 3-[(2,5-dichlorothiophene-3-carbonyl)-(oxan-4-yl)amino]propanoic acid.

Molecular Properties

Compound Name3-[(2,5-dichlorothiophene-3-carbonyl)-(oxan-4-yl)amino]propanoic acid
PubChem CID119212355
Molecular FormulaC13H15Cl2NO4S
Molecular Weight352.24 g/mol
Exact Mass351.01
IUPAC Name3-[(2,5-dichlorothiophene-3-carbonyl)-(oxan-4-yl)amino]propanoic acid
SMILESO=C(O)CCN(C(=O)c1cc(Cl)sc1Cl)C1CCOCC1
InChIInChI=1S/C13H15Cl2NO4S/c14-10-7-9(12(15)21-10)13(19)16(4-1-11(17)18)8-2-5-20-6-3-8/h7-8H,1-6H2,(H,17,18)
InChIKeyLJBKNXWYEFHXQP-UHFFFAOYSA-N
XLogP3.15
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.24
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[(2,5-dichlorothiophene-3-carbonyl)-(oxan-4-yl)amino]propanoic 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 3-[(2,5-dichlorothiophene-3-carbonyl)-(oxan-4-yl)amino]propanoic acid?
The IUPAC name of 3-[(2,5-dichlorothiophene-3-carbonyl)-(oxan-4-yl)amino]propanoic acid (CID 119212355) is 3-[(2,5-dichlorothiophene-3-carbonyl)-(oxan-4-yl)amino]propanoic acid.
What is the SMILES notation for 3-[(2,5-dichlorothiophene-3-carbonyl)-(oxan-4-yl)amino]propanoic acid?
The canonical SMILES for 3-[(2,5-dichlorothiophene-3-carbonyl)-(oxan-4-yl)amino]propanoic acid is O=C(O)CCN(C(=O)c1cc(Cl)sc1Cl)C1CCOCC1.
What is the InChIKey of 3-[(2,5-dichlorothiophene-3-carbonyl)-(oxan-4-yl)amino]propanoic acid?
The InChIKey is LJBKNXWYEFHXQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2NO4S/c14-10-7-9(12(15)21-10)13(19)16(4-1-11(17)18)8-2-5-20-6-3-8/h7-8H,1-6H2,(H,17,18).
What are the key properties of 3-[(2,5-dichlorothiophene-3-carbonyl)-(oxan-4-yl)amino]propanoic acid?
3-[(2,5-dichlorothiophene-3-carbonyl)-(oxan-4-yl)amino]propanoic acid has a molecular weight of 352.24 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-dichlorothiophene-3-carbonyl)-(oxan-4-yl)amino]propanoic acid is sourced from PubChem (CID 119212355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).