2-[5-(4-chlorophenyl)thiophen-2-yl]-2-oxoacetic acid

C12H7ClO3S — CID 23332057

IUPAC2-[5-(4-chlorophenyl)thiophen-2-yl]-2-oxoacetic acid
SMILESO=C(O)C(=O)c1ccc(-c2ccc(Cl)cc2)s1
InChIInChI=1S/C12H7ClO3S/c13-8-3-1-7(2-4-8)9-5-6-10(17-9)11(14)12(15)16/h1-6H,(H,15,16)
InChIKeyZGEGEPCREIPXNX-UHFFFAOYSA-N
MW266.71 g/mol
LogP3.34
Rot. Bonds3

About 2-[5-(4-chlorophenyl)thiophen-2-yl]-2-oxoacetic acid

2-[5-(4-chlorophenyl)thiophen-2-yl]-2-oxoacetic acid (PubChem CID 23332057) has the molecular formula C12H7ClO3S and a molecular weight of 266.71 g/mol. Its IUPAC name is 2-[5-(4-chlorophenyl)thiophen-2-yl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[5-(4-chlorophenyl)thiophen-2-yl]-2-oxoacetic acid
PubChem CID23332057
Molecular FormulaC12H7ClO3S
Molecular Weight266.71 g/mol
Exact Mass265.98
IUPAC Name2-[5-(4-chlorophenyl)thiophen-2-yl]-2-oxoacetic acid
SMILESO=C(O)C(=O)c1ccc(-c2ccc(Cl)cc2)s1
InChIInChI=1S/C12H7ClO3S/c13-8-3-1-7(2-4-8)9-5-6-10(17-9)11(14)12(15)16/h1-6H,(H,15,16)
InChIKeyZGEGEPCREIPXNX-UHFFFAOYSA-N
XLogP3.34
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.71
LogP ≤ 53.34
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 2-[5-(4-chlorophenyl)thiophen-2-yl]-2-oxoacetic acid?
The IUPAC name of 2-[5-(4-chlorophenyl)thiophen-2-yl]-2-oxoacetic acid (CID 23332057) is 2-[5-(4-chlorophenyl)thiophen-2-yl]-2-oxoacetic acid.
What is the SMILES notation for 2-[5-(4-chlorophenyl)thiophen-2-yl]-2-oxoacetic acid?
The canonical SMILES for 2-[5-(4-chlorophenyl)thiophen-2-yl]-2-oxoacetic acid is O=C(O)C(=O)c1ccc(-c2ccc(Cl)cc2)s1.
What is the InChIKey of 2-[5-(4-chlorophenyl)thiophen-2-yl]-2-oxoacetic acid?
The InChIKey is ZGEGEPCREIPXNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClO3S/c13-8-3-1-7(2-4-8)9-5-6-10(17-9)11(14)12(15)16/h1-6H,(H,15,16).
What are the key properties of 2-[5-(4-chlorophenyl)thiophen-2-yl]-2-oxoacetic acid?
2-[5-(4-chlorophenyl)thiophen-2-yl]-2-oxoacetic acid has a molecular weight of 266.71 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-chlorophenyl)thiophen-2-yl]-2-oxoacetic acid is sourced from PubChem (CID 23332057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).