3-(5-chlorothiophen-2-yl)-2-oxopropanoic acid

C7H5ClO3S — CID 43444870

IUPAC3-(5-chlorothiophen-2-yl)-2-oxopropanoic acid
SMILESO=C(O)C(=O)Cc1ccc(Cl)s1
InChIInChI=1S/C7H5ClO3S/c8-6-2-1-4(12-6)3-5(9)7(10)11/h1-2H,3H2,(H,10,11)
InChIKeyFWYPQLOKGMSHKB-UHFFFAOYSA-N
MW204.63 g/mol
LogP1.60
Rot. Bonds3

About 3-(5-chlorothiophen-2-yl)-2-oxopropanoic acid

3-(5-chlorothiophen-2-yl)-2-oxopropanoic acid (PubChem CID 43444870) has the molecular formula C7H5ClO3S and a molecular weight of 204.63 g/mol. Its IUPAC name is 3-(5-chlorothiophen-2-yl)-2-oxopropanoic acid.

Molecular Properties

Compound Name3-(5-chlorothiophen-2-yl)-2-oxopropanoic acid
PubChem CID43444870
Molecular FormulaC7H5ClO3S
Molecular Weight204.63 g/mol
Exact Mass203.96
IUPAC Name3-(5-chlorothiophen-2-yl)-2-oxopropanoic acid
SMILESO=C(O)C(=O)Cc1ccc(Cl)s1
InChIInChI=1S/C7H5ClO3S/c8-6-2-1-4(12-6)3-5(9)7(10)11/h1-2H,3H2,(H,10,11)
InChIKeyFWYPQLOKGMSHKB-UHFFFAOYSA-N
XLogP1.60
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.63
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(5-chlorothiophen-2-yl)-2-oxopropanoic acid?
The IUPAC name of 3-(5-chlorothiophen-2-yl)-2-oxopropanoic acid (CID 43444870) is 3-(5-chlorothiophen-2-yl)-2-oxopropanoic acid.
What is the SMILES notation for 3-(5-chlorothiophen-2-yl)-2-oxopropanoic acid?
The canonical SMILES for 3-(5-chlorothiophen-2-yl)-2-oxopropanoic acid is O=C(O)C(=O)Cc1ccc(Cl)s1.
What is the InChIKey of 3-(5-chlorothiophen-2-yl)-2-oxopropanoic acid?
The InChIKey is FWYPQLOKGMSHKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5ClO3S/c8-6-2-1-4(12-6)3-5(9)7(10)11/h1-2H,3H2,(H,10,11).
What are the key properties of 3-(5-chlorothiophen-2-yl)-2-oxopropanoic acid?
3-(5-chlorothiophen-2-yl)-2-oxopropanoic acid has a molecular weight of 204.63 g/mol, XLogP of 1.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chlorothiophen-2-yl)-2-oxopropanoic acid is sourced from PubChem (CID 43444870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).