3-[(4-methylphenyl)methoxy]thiophene-2-carboxylic acid

C13H12O3S — CID 1482497

IUPAC3-[(4-methylphenyl)methoxy]thiophene-2-carboxylic acid
SMILESCc1ccc(COc2ccsc2C(=O)O)cc1
InChIInChI=1S/C13H12O3S/c1-9-2-4-10(5-3-9)8-16-11-6-7-17-12(11)13(14)15/h2-7H,8H2,1H3,(H,14,15)
InChIKeyMYVLJSQSMBUIJV-UHFFFAOYSA-N
MW248.30 g/mol
LogP3.33
Rot. Bonds4

About 3-[(4-methylphenyl)methoxy]thiophene-2-carboxylic acid

3-[(4-methylphenyl)methoxy]thiophene-2-carboxylic acid (PubChem CID 1482497) has the molecular formula C13H12O3S and a molecular weight of 248.30 g/mol. Its IUPAC name is 3-[(4-methylphenyl)methoxy]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(4-methylphenyl)methoxy]thiophene-2-carboxylic acid
PubChem CID1482497
Molecular FormulaC13H12O3S
Molecular Weight248.30 g/mol
Exact Mass248.05
IUPAC Name3-[(4-methylphenyl)methoxy]thiophene-2-carboxylic acid
SMILESCc1ccc(COc2ccsc2C(=O)O)cc1
InChIInChI=1S/C13H12O3S/c1-9-2-4-10(5-3-9)8-16-11-6-7-17-12(11)13(14)15/h2-7H,8H2,1H3,(H,14,15)
InChIKeyMYVLJSQSMBUIJV-UHFFFAOYSA-N
XLogP3.33
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylphenyl)methoxy]thiophene-2-carboxylic acid?
The IUPAC name of 3-[(4-methylphenyl)methoxy]thiophene-2-carboxylic acid (CID 1482497) is 3-[(4-methylphenyl)methoxy]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(4-methylphenyl)methoxy]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[(4-methylphenyl)methoxy]thiophene-2-carboxylic acid is Cc1ccc(COc2ccsc2C(=O)O)cc1.
What is the InChIKey of 3-[(4-methylphenyl)methoxy]thiophene-2-carboxylic acid?
The InChIKey is MYVLJSQSMBUIJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O3S/c1-9-2-4-10(5-3-9)8-16-11-6-7-17-12(11)13(14)15/h2-7H,8H2,1H3,(H,14,15).
What are the key properties of 3-[(4-methylphenyl)methoxy]thiophene-2-carboxylic acid?
3-[(4-methylphenyl)methoxy]thiophene-2-carboxylic acid has a molecular weight of 248.30 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylphenyl)methoxy]thiophene-2-carboxylic acid is sourced from PubChem (CID 1482497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).