(2,4-dimethylphenyl) thiophene-2-carboxylate

C13H12O2S — CID 13404169

IUPAC(2,4-dimethylphenyl) thiophene-2-carboxylate
SMILESCc1ccc(OC(=O)c2cccs2)c(C)c1
InChIInChI=1S/C13H12O2S/c1-9-5-6-11(10(2)8-9)15-13(14)12-4-3-7-16-12/h3-8H,1-2H3
InChIKeyJUQMVUXGSMDWNP-UHFFFAOYSA-N
MW232.30 g/mol
LogP3.58
Rot. Bonds2

About (2,4-dimethylphenyl) thiophene-2-carboxylate

(2,4-dimethylphenyl) thiophene-2-carboxylate (PubChem CID 13404169) has the molecular formula C13H12O2S and a molecular weight of 232.30 g/mol. Its IUPAC name is (2,4-dimethylphenyl) thiophene-2-carboxylate.

Molecular Properties

Compound Name(2,4-dimethylphenyl) thiophene-2-carboxylate
PubChem CID13404169
Molecular FormulaC13H12O2S
Molecular Weight232.30 g/mol
Exact Mass232.06
IUPAC Name(2,4-dimethylphenyl) thiophene-2-carboxylate
SMILESCc1ccc(OC(=O)c2cccs2)c(C)c1
InChIInChI=1S/C13H12O2S/c1-9-5-6-11(10(2)8-9)15-13(14)12-4-3-7-16-12/h3-8H,1-2H3
InChIKeyJUQMVUXGSMDWNP-UHFFFAOYSA-N
XLogP3.58
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.30
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

4-(2,4-dimethylphenoxy)-1-thiophen-2-ylbutan-1-one
CID 43793557
(2,6-dimethylphenyl) thiophene-2-carboxylate
CID 23010851
(2,4-dimethylphenyl) 2-thiophen-2-yl-1,3-thiazole-4-carboxylate
CID 34055279
(2,4-dimethoxyphenyl) thiophene-2-carboxylate
CID 59558858
(4-chloro-3,5-dimethylphenyl) thiophene-2-carboxylate
CID 718567
(2,4-dimethylphenyl) pyridine-4-carboxylate
CID 836824
(4-bromo-2-tert-butylphenyl) thiophene-2-carboxylate
CID 17074452
[3-[(Z)-[[2-(2,4-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
CID 17018792
[4-(thiophene-2-carbonyloxy)phenyl] thiophene-2-carboxylate
CID 811680
(2-methylquinolin-8-yl) thiophene-2-carboxylate
CID 2858152
[4-(thiophene-2-carbonylamino)phenyl] 2-(2,4-dimethylphenoxy)acetate
CID 35596221
(2,4-dimethylphenyl) 3-aminopropanoate
CID 82112021

Frequently Asked Questions

What is the IUPAC name of (2,4-dimethylphenyl) thiophene-2-carboxylate?
The IUPAC name of (2,4-dimethylphenyl) thiophene-2-carboxylate (CID 13404169) is (2,4-dimethylphenyl) thiophene-2-carboxylate.
What is the SMILES notation for (2,4-dimethylphenyl) thiophene-2-carboxylate?
The canonical SMILES for (2,4-dimethylphenyl) thiophene-2-carboxylate is Cc1ccc(OC(=O)c2cccs2)c(C)c1.
What is the InChIKey of (2,4-dimethylphenyl) thiophene-2-carboxylate?
The InChIKey is JUQMVUXGSMDWNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O2S/c1-9-5-6-11(10(2)8-9)15-13(14)12-4-3-7-16-12/h3-8H,1-2H3.
What are the key properties of (2,4-dimethylphenyl) thiophene-2-carboxylate?
(2,4-dimethylphenyl) thiophene-2-carboxylate has a molecular weight of 232.30 g/mol, XLogP of 3.58, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dimethylphenyl) thiophene-2-carboxylate is sourced from PubChem (CID 13404169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).