3-(3-chlorothiophen-2-yl)-2-(4-fluorophenyl)propanoic acid

C13H10ClFO2S — CID 112749439

IUPAC3-(3-chlorothiophen-2-yl)-2-(4-fluorophenyl)propanoic acid
SMILESO=C(O)C(Cc1sccc1Cl)c1ccc(F)cc1
InChIInChI=1S/C13H10ClFO2S/c14-11-5-6-18-12(11)7-10(13(16)17)8-1-3-9(15)4-2-8/h1-6,10H,7H2,(H,16,17)
InChIKeyAZGCRLMPWYSXLN-UHFFFAOYSA-N
MW284.74 g/mol
LogP3.95
Rot. Bonds4

About 3-(3-chlorothiophen-2-yl)-2-(4-fluorophenyl)propanoic acid

3-(3-chlorothiophen-2-yl)-2-(4-fluorophenyl)propanoic acid (PubChem CID 112749439) has the molecular formula C13H10ClFO2S and a molecular weight of 284.74 g/mol. Its IUPAC name is 3-(3-chlorothiophen-2-yl)-2-(4-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name3-(3-chlorothiophen-2-yl)-2-(4-fluorophenyl)propanoic acid
PubChem CID112749439
Molecular FormulaC13H10ClFO2S
Molecular Weight284.74 g/mol
Exact Mass284.01
IUPAC Name3-(3-chlorothiophen-2-yl)-2-(4-fluorophenyl)propanoic acid
SMILESO=C(O)C(Cc1sccc1Cl)c1ccc(F)cc1
InChIInChI=1S/C13H10ClFO2S/c14-11-5-6-18-12(11)7-10(13(16)17)8-1-3-9(15)4-2-8/h1-6,10H,7H2,(H,16,17)
InChIKeyAZGCRLMPWYSXLN-UHFFFAOYSA-N
XLogP3.95
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.74
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorothiophen-2-yl)-2-(4-fluorophenyl)propanoic acid?
The IUPAC name of 3-(3-chlorothiophen-2-yl)-2-(4-fluorophenyl)propanoic acid (CID 112749439) is 3-(3-chlorothiophen-2-yl)-2-(4-fluorophenyl)propanoic acid.
What is the SMILES notation for 3-(3-chlorothiophen-2-yl)-2-(4-fluorophenyl)propanoic acid?
The canonical SMILES for 3-(3-chlorothiophen-2-yl)-2-(4-fluorophenyl)propanoic acid is O=C(O)C(Cc1sccc1Cl)c1ccc(F)cc1.
What is the InChIKey of 3-(3-chlorothiophen-2-yl)-2-(4-fluorophenyl)propanoic acid?
The InChIKey is AZGCRLMPWYSXLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClFO2S/c14-11-5-6-18-12(11)7-10(13(16)17)8-1-3-9(15)4-2-8/h1-6,10H,7H2,(H,16,17).
What are the key properties of 3-(3-chlorothiophen-2-yl)-2-(4-fluorophenyl)propanoic acid?
3-(3-chlorothiophen-2-yl)-2-(4-fluorophenyl)propanoic acid has a molecular weight of 284.74 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorothiophen-2-yl)-2-(4-fluorophenyl)propanoic acid is sourced from PubChem (CID 112749439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).