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

C7H5ClO3S — CID 130646763

IUPAC3-(2-chlorothiophen-3-yl)-2-oxopropanoic acid
SMILESO=C(O)C(=O)Cc1ccsc1Cl
InChIInChI=1S/C7H5ClO3S/c8-6-4(1-2-12-6)3-5(9)7(10)11/h1-2H,3H2,(H,10,11)
InChIKeyKKAFCZWONSDUJY-UHFFFAOYSA-N
MW204.63 g/mol
LogP1.60
Rot. Bonds3

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

3-(2-chlorothiophen-3-yl)-2-oxopropanoic acid (PubChem CID 130646763) has the molecular formula C7H5ClO3S and a molecular weight of 204.63 g/mol. Its IUPAC name is 3-(2-chlorothiophen-3-yl)-2-oxopropanoic acid.

Molecular Properties

Compound Name3-(2-chlorothiophen-3-yl)-2-oxopropanoic acid
PubChem CID130646763
Molecular FormulaC7H5ClO3S
Molecular Weight204.63 g/mol
Exact Mass203.96
IUPAC Name3-(2-chlorothiophen-3-yl)-2-oxopropanoic acid
SMILESO=C(O)C(=O)Cc1ccsc1Cl
InChIInChI=1S/C7H5ClO3S/c8-6-4(1-2-12-6)3-5(9)7(10)11/h1-2H,3H2,(H,10,11)
InChIKeyKKAFCZWONSDUJY-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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Related Compounds

(2-chlorothiophen-3-yl)methanol
CID 18938072
5-(2-chlorothiophen-3-yl)pentanoic acid
CID 175926039
3-(2-chlorothiophen-3-yl)-2-methylpropanoic acid
CID 130640023
2-(2-chlorothiophen-3-yl)-1-cyclohexylethanone
CID 164651092
(2S)-1-[(2-chlorothiophen-3-yl)methyl]pyrrolidine-2-carboxylic acid
CID 122038756
2-(2-chlorothiophen-3-yl)-1-(2-methyl-1,3-oxazol-4-yl)ethanone
CID 164651090
(4-bromophenyl)methyl 2-(2-chlorothiophen-3-yl)acetate
CID 177003197
4-[(2-chlorothiophen-3-yl)methylamino]-2,2-dimethylbutanoic acid
CID 122084444
(2S)-2-[(2-chlorothiophen-3-yl)methylamino]-4-methylpentanoic acid
CID 120510918
2-(2-methylthiophen-3-yl)acetic acid
CID 768693
2-(2-chlorothiophen-3-yl)ethanamine;hydrochloride
CID 57428860
N-[3-(2-aminoethyl)cyclopentyl]-2-(2-chlorothiophen-3-yl)acetamide
CID 166305707

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorothiophen-3-yl)-2-oxopropanoic acid?
The IUPAC name of 3-(2-chlorothiophen-3-yl)-2-oxopropanoic acid (CID 130646763) is 3-(2-chlorothiophen-3-yl)-2-oxopropanoic acid.
What is the SMILES notation for 3-(2-chlorothiophen-3-yl)-2-oxopropanoic acid?
The canonical SMILES for 3-(2-chlorothiophen-3-yl)-2-oxopropanoic acid is O=C(O)C(=O)Cc1ccsc1Cl.
What is the InChIKey of 3-(2-chlorothiophen-3-yl)-2-oxopropanoic acid?
The InChIKey is KKAFCZWONSDUJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5ClO3S/c8-6-4(1-2-12-6)3-5(9)7(10)11/h1-2H,3H2,(H,10,11).
What are the key properties of 3-(2-chlorothiophen-3-yl)-2-oxopropanoic acid?
3-(2-chlorothiophen-3-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-(2-chlorothiophen-3-yl)-2-oxopropanoic acid is sourced from PubChem (CID 130646763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).