3-[(4-chlorothiophene-2-carbonyl)amino]propanoic acid

C8H8ClNO3S — CID 110836834

IUPAC3-[(4-chlorothiophene-2-carbonyl)amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1cc(Cl)cs1
InChIInChI=1S/C8H8ClNO3S/c9-5-3-6(14-4-5)8(13)10-2-1-7(11)12/h3-4H,1-2H2,(H,10,13)(H,11,12)
InChIKeyOZFUWLJEMMHARE-UHFFFAOYSA-N
MW233.68 g/mol
LogP1.61
Rot. Bonds4

About 3-[(4-chlorothiophene-2-carbonyl)amino]propanoic acid

3-[(4-chlorothiophene-2-carbonyl)amino]propanoic acid (PubChem CID 110836834) has the molecular formula C8H8ClNO3S and a molecular weight of 233.68 g/mol. Its IUPAC name is 3-[(4-chlorothiophene-2-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[(4-chlorothiophene-2-carbonyl)amino]propanoic acid
PubChem CID110836834
Molecular FormulaC8H8ClNO3S
Molecular Weight233.68 g/mol
Exact Mass232.99
IUPAC Name3-[(4-chlorothiophene-2-carbonyl)amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1cc(Cl)cs1
InChIInChI=1S/C8H8ClNO3S/c9-5-3-6(14-4-5)8(13)10-2-1-7(11)12/h3-4H,1-2H2,(H,10,13)(H,11,12)
InChIKeyOZFUWLJEMMHARE-UHFFFAOYSA-N
XLogP1.61
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.68
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorothiophene-2-carbonyl)amino]propanoic acid?
The IUPAC name of 3-[(4-chlorothiophene-2-carbonyl)amino]propanoic acid (CID 110836834) is 3-[(4-chlorothiophene-2-carbonyl)amino]propanoic acid.
What is the SMILES notation for 3-[(4-chlorothiophene-2-carbonyl)amino]propanoic acid?
The canonical SMILES for 3-[(4-chlorothiophene-2-carbonyl)amino]propanoic acid is O=C(O)CCNC(=O)c1cc(Cl)cs1.
What is the InChIKey of 3-[(4-chlorothiophene-2-carbonyl)amino]propanoic acid?
The InChIKey is OZFUWLJEMMHARE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClNO3S/c9-5-3-6(14-4-5)8(13)10-2-1-7(11)12/h3-4H,1-2H2,(H,10,13)(H,11,12).
What are the key properties of 3-[(4-chlorothiophene-2-carbonyl)amino]propanoic acid?
3-[(4-chlorothiophene-2-carbonyl)amino]propanoic acid has a molecular weight of 233.68 g/mol, XLogP of 1.61, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorothiophene-2-carbonyl)amino]propanoic acid is sourced from PubChem (CID 110836834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).