(2,6-dimethylphenyl) thiophene-2-carboxylate

C13H12O2S — CID 23010851

IUPAC(2,6-dimethylphenyl) thiophene-2-carboxylate
SMILESCc1cccc(C)c1OC(=O)c1cccs1
InChIInChI=1S/C13H12O2S/c1-9-5-3-6-10(2)12(9)15-13(14)11-7-4-8-16-11/h3-8H,1-2H3
InChIKeyNMUAQGRBFUAANB-UHFFFAOYSA-N
MW232.30 g/mol
LogP3.58
Rot. Bonds2

About (2,6-dimethylphenyl) thiophene-2-carboxylate

(2,6-dimethylphenyl) thiophene-2-carboxylate (PubChem CID 23010851) has the molecular formula C13H12O2S and a molecular weight of 232.30 g/mol. Its IUPAC name is (2,6-dimethylphenyl) thiophene-2-carboxylate.

Molecular Properties

Compound Name(2,6-dimethylphenyl) thiophene-2-carboxylate
PubChem CID23010851
Molecular FormulaC13H12O2S
Molecular Weight232.30 g/mol
Exact Mass232.06
IUPAC Name(2,6-dimethylphenyl) thiophene-2-carboxylate
SMILESCc1cccc(C)c1OC(=O)c1cccs1
InChIInChI=1S/C13H12O2S/c1-9-5-3-6-10(2)12(9)15-13(14)11-7-4-8-16-11/h3-8H,1-2H3
InChIKeyNMUAQGRBFUAANB-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'}

Analyze (2,6-dimethylphenyl) thiophene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-(thiophene-2-carbonyloxy)thieno[2,3-f][1]benzothiol-8-yl] thiophene-2-carboxylate
CID 138716201
[4-(thiophene-2-carbonyloxy)phenyl] thiophene-2-carboxylate
CID 811680
(4-chloro-3,5-dimethylphenyl) thiophene-2-carboxylate
CID 718567
(2,4-dimethylphenyl) thiophene-2-carboxylate
CID 13404169
CID 172994739
CID 172994739
(2-methylquinolin-8-yl) thiophene-2-carboxylate
CID 2858152
(3-methyl-4-propan-2-ylphenyl) thiophene-2-carboxylate
CID 881438
(3-hydroxyphenyl) thiophene-2-carboxylate
CID 91704925
(2,6-dimethylphenyl) 5-nitrothiophene-2-carboxylate
CID 8765772
(4-fluorophenyl) thiophene-2-carboxylate
CID 573740
(3-cyano-4,6-dimethyl-2-pyridinyl) thiophene-2-carboxylate
CID 2726030
hydron;quinolin-8-yl thiophene-2-carboxylate;chloride
CID 652773

Frequently Asked Questions

What is the IUPAC name of (2,6-dimethylphenyl) thiophene-2-carboxylate?
The IUPAC name of (2,6-dimethylphenyl) thiophene-2-carboxylate (CID 23010851) is (2,6-dimethylphenyl) thiophene-2-carboxylate.
What is the SMILES notation for (2,6-dimethylphenyl) thiophene-2-carboxylate?
The canonical SMILES for (2,6-dimethylphenyl) thiophene-2-carboxylate is Cc1cccc(C)c1OC(=O)c1cccs1.
What is the InChIKey of (2,6-dimethylphenyl) thiophene-2-carboxylate?
The InChIKey is NMUAQGRBFUAANB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O2S/c1-9-5-3-6-10(2)12(9)15-13(14)11-7-4-8-16-11/h3-8H,1-2H3.
What are the key properties of (2,6-dimethylphenyl) thiophene-2-carboxylate?
(2,6-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 (2,6-dimethylphenyl) thiophene-2-carboxylate is sourced from PubChem (CID 23010851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).