4-(4-fluorophenyl)-5-(4-methylsulfanylphenyl)thiophene-2-carboxylic acid

C18H13FO2S2 — CID 23372750

IUPAC4-(4-fluorophenyl)-5-(4-methylsulfanylphenyl)thiophene-2-carboxylic acid
SMILESCSc1ccc(-c2sc(C(=O)O)cc2-c2ccc(F)cc2)cc1
InChIInChI=1S/C18H13FO2S2/c1-22-14-8-4-12(5-9-14)17-15(10-16(23-17)18(20)21)11-2-6-13(19)7-3-11/h2-10H,1H3,(H,20,21)
InChIKeyLDAISRHLWSZWEE-UHFFFAOYSA-N
MW344.43 g/mol
LogP5.64
Rot. Bonds4

About 4-(4-fluorophenyl)-5-(4-methylsulfanylphenyl)thiophene-2-carboxylic acid

4-(4-fluorophenyl)-5-(4-methylsulfanylphenyl)thiophene-2-carboxylic acid (PubChem CID 23372750) has the molecular formula C18H13FO2S2 and a molecular weight of 344.43 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-5-(4-methylsulfanylphenyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-(4-fluorophenyl)-5-(4-methylsulfanylphenyl)thiophene-2-carboxylic acid
PubChem CID23372750
Molecular FormulaC18H13FO2S2
Molecular Weight344.43 g/mol
Exact Mass344.03
IUPAC Name4-(4-fluorophenyl)-5-(4-methylsulfanylphenyl)thiophene-2-carboxylic acid
SMILESCSc1ccc(-c2sc(C(=O)O)cc2-c2ccc(F)cc2)cc1
InChIInChI=1S/C18H13FO2S2/c1-22-14-8-4-12(5-9-14)17-15(10-16(23-17)18(20)21)11-2-6-13(19)7-3-11/h2-10H,1H3,(H,20,21)
InChIKeyLDAISRHLWSZWEE-UHFFFAOYSA-N
XLogP5.64
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.43
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-5-(4-methylsulfanylphenyl)thiophene-2-carboxylic acid?
The IUPAC name of 4-(4-fluorophenyl)-5-(4-methylsulfanylphenyl)thiophene-2-carboxylic acid (CID 23372750) is 4-(4-fluorophenyl)-5-(4-methylsulfanylphenyl)thiophene-2-carboxylic acid.
What is the SMILES notation for 4-(4-fluorophenyl)-5-(4-methylsulfanylphenyl)thiophene-2-carboxylic acid?
The canonical SMILES for 4-(4-fluorophenyl)-5-(4-methylsulfanylphenyl)thiophene-2-carboxylic acid is CSc1ccc(-c2sc(C(=O)O)cc2-c2ccc(F)cc2)cc1.
What is the InChIKey of 4-(4-fluorophenyl)-5-(4-methylsulfanylphenyl)thiophene-2-carboxylic acid?
The InChIKey is LDAISRHLWSZWEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FO2S2/c1-22-14-8-4-12(5-9-14)17-15(10-16(23-17)18(20)21)11-2-6-13(19)7-3-11/h2-10H,1H3,(H,20,21).
What are the key properties of 4-(4-fluorophenyl)-5-(4-methylsulfanylphenyl)thiophene-2-carboxylic acid?
4-(4-fluorophenyl)-5-(4-methylsulfanylphenyl)thiophene-2-carboxylic acid has a molecular weight of 344.43 g/mol, XLogP of 5.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-5-(4-methylsulfanylphenyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 23372750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).