3-(carboxymethoxy)-5-(4-fluorophenyl)-4-methylthiophene-2-carboxylic acid

C14H11FO5S — CID 68834526

IUPAC3-(carboxymethoxy)-5-(4-fluorophenyl)-4-methylthiophene-2-carboxylic acid
SMILESCc1c(-c2ccc(F)cc2)sc(C(=O)O)c1OCC(=O)O
InChIInChI=1S/C14H11FO5S/c1-7-11(20-6-10(16)17)13(14(18)19)21-12(7)8-2-4-9(15)5-3-8/h2-5H,6H2,1H3,(H,16,17)(H,18,19)
InChIKeyQKTKMZXSCACBAK-UHFFFAOYSA-N
MW310.30 g/mol
LogP3.02
Rot. Bonds5

About 3-(carboxymethoxy)-5-(4-fluorophenyl)-4-methylthiophene-2-carboxylic acid

3-(carboxymethoxy)-5-(4-fluorophenyl)-4-methylthiophene-2-carboxylic acid (PubChem CID 68834526) has the molecular formula C14H11FO5S and a molecular weight of 310.30 g/mol. Its IUPAC name is 3-(carboxymethoxy)-5-(4-fluorophenyl)-4-methylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(carboxymethoxy)-5-(4-fluorophenyl)-4-methylthiophene-2-carboxylic acid
PubChem CID68834526
Molecular FormulaC14H11FO5S
Molecular Weight310.30 g/mol
Exact Mass310.03
IUPAC Name3-(carboxymethoxy)-5-(4-fluorophenyl)-4-methylthiophene-2-carboxylic acid
SMILESCc1c(-c2ccc(F)cc2)sc(C(=O)O)c1OCC(=O)O
InChIInChI=1S/C14H11FO5S/c1-7-11(20-6-10(16)17)13(14(18)19)21-12(7)8-2-4-9(15)5-3-8/h2-5H,6H2,1H3,(H,16,17)(H,18,19)
InChIKeyQKTKMZXSCACBAK-UHFFFAOYSA-N
XLogP3.02
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.30
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(carboxymethoxy)-5-(4-fluorophenyl)-4-methylthiophene-2-carboxylic acid?
The IUPAC name of 3-(carboxymethoxy)-5-(4-fluorophenyl)-4-methylthiophene-2-carboxylic acid (CID 68834526) is 3-(carboxymethoxy)-5-(4-fluorophenyl)-4-methylthiophene-2-carboxylic acid.
What is the SMILES notation for 3-(carboxymethoxy)-5-(4-fluorophenyl)-4-methylthiophene-2-carboxylic acid?
The canonical SMILES for 3-(carboxymethoxy)-5-(4-fluorophenyl)-4-methylthiophene-2-carboxylic acid is Cc1c(-c2ccc(F)cc2)sc(C(=O)O)c1OCC(=O)O.
What is the InChIKey of 3-(carboxymethoxy)-5-(4-fluorophenyl)-4-methylthiophene-2-carboxylic acid?
The InChIKey is QKTKMZXSCACBAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FO5S/c1-7-11(20-6-10(16)17)13(14(18)19)21-12(7)8-2-4-9(15)5-3-8/h2-5H,6H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 3-(carboxymethoxy)-5-(4-fluorophenyl)-4-methylthiophene-2-carboxylic acid?
3-(carboxymethoxy)-5-(4-fluorophenyl)-4-methylthiophene-2-carboxylic acid has a molecular weight of 310.30 g/mol, XLogP of 3.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(carboxymethoxy)-5-(4-fluorophenyl)-4-methylthiophene-2-carboxylic acid is sourced from PubChem (CID 68834526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).