[2-(3,4-dimethylphenyl)-2-oxoethyl] thiophene-2-carboxylate

C15H14O3S — CID 1218644

IUPAC[2-(3,4-dimethylphenyl)-2-oxoethyl] thiophene-2-carboxylate
SMILESCc1ccc(C(=O)COC(=O)c2cccs2)cc1C
InChIInChI=1S/C15H14O3S/c1-10-5-6-12(8-11(10)2)13(16)9-18-15(17)14-4-3-7-19-14/h3-8H,9H2,1-2H3
InChIKeyRSXBXQKYBQISRI-UHFFFAOYSA-N
MW274.34 g/mol
LogP3.40
Rot. Bonds4

About [2-(3,4-dimethylphenyl)-2-oxoethyl] thiophene-2-carboxylate

[2-(3,4-dimethylphenyl)-2-oxoethyl] thiophene-2-carboxylate (PubChem CID 1218644) has the molecular formula C15H14O3S and a molecular weight of 274.34 g/mol. Its IUPAC name is [2-(3,4-dimethylphenyl)-2-oxoethyl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(3,4-dimethylphenyl)-2-oxoethyl] thiophene-2-carboxylate
PubChem CID1218644
Molecular FormulaC15H14O3S
Molecular Weight274.34 g/mol
Exact Mass274.07
IUPAC Name[2-(3,4-dimethylphenyl)-2-oxoethyl] thiophene-2-carboxylate
SMILESCc1ccc(C(=O)COC(=O)c2cccs2)cc1C
InChIInChI=1S/C15H14O3S/c1-10-5-6-12(8-11(10)2)13(16)9-18-15(17)14-4-3-7-19-14/h3-8H,9H2,1-2H3
InChIKeyRSXBXQKYBQISRI-UHFFFAOYSA-N
XLogP3.40
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [2-(3,4-dimethylphenyl)-2-oxoethyl] 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

[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] thiophene-2-carboxylate
CID 31117221
2-(3,4-dimethylphenoxy)-1-thiophen-2-ylethanone
CID 43412330
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] thiophene-2-carboxylate
CID 2346452
[2-(5-fluoro-2-methylanilino)-2-oxoethyl] thiophene-2-carboxylate
CID 18076313
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(thiophene-2-carbonylamino)acetate
CID 8662268
(2-oxo-2-thiophen-2-ylethyl) 2-hydroxy-3-methylbenzoate
CID 7840644
[2-(3,4-dimethylphenyl)-2-oxoethyl] 1-hydroxynaphthalene-2-carboxylate
CID 956948
aminomethyl thiophene-2-carboxylate
CID 142796710
[2-(4-acetamidophenyl)-2-oxoethyl] 3,4-dimethylbenzoate
CID 8708822
(2-oxo-2-thiophen-2-ylethyl) 2-hydroxy-4-methylbenzoate
CID 7568498
(2-oxo-2-thiophen-2-ylethyl) 3-amino-4-chlorobenzoate
CID 7968151
2-[(2-chlorophenyl)methoxy]-1-(3,4-dimethylphenyl)ethanone
CID 62030602

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethylphenyl)-2-oxoethyl] thiophene-2-carboxylate?
The IUPAC name of [2-(3,4-dimethylphenyl)-2-oxoethyl] thiophene-2-carboxylate (CID 1218644) is [2-(3,4-dimethylphenyl)-2-oxoethyl] thiophene-2-carboxylate.
What is the SMILES notation for [2-(3,4-dimethylphenyl)-2-oxoethyl] thiophene-2-carboxylate?
The canonical SMILES for [2-(3,4-dimethylphenyl)-2-oxoethyl] thiophene-2-carboxylate is Cc1ccc(C(=O)COC(=O)c2cccs2)cc1C.
What is the InChIKey of [2-(3,4-dimethylphenyl)-2-oxoethyl] thiophene-2-carboxylate?
The InChIKey is RSXBXQKYBQISRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O3S/c1-10-5-6-12(8-11(10)2)13(16)9-18-15(17)14-4-3-7-19-14/h3-8H,9H2,1-2H3.
What are the key properties of [2-(3,4-dimethylphenyl)-2-oxoethyl] thiophene-2-carboxylate?
[2-(3,4-dimethylphenyl)-2-oxoethyl] thiophene-2-carboxylate has a molecular weight of 274.34 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethylphenyl)-2-oxoethyl] thiophene-2-carboxylate is sourced from PubChem (CID 1218644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).