[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 3-methylthiophene-2-carboxylate

C16H16O5S — CID 2502361

IUPAC[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 3-methylthiophene-2-carboxylate
SMILESCOc1ccc(C(=O)COC(=O)c2sccc2C)c(OC)c1
InChIInChI=1S/C16H16O5S/c1-10-6-7-22-15(10)16(18)21-9-13(17)12-5-4-11(19-2)8-14(12)20-3/h4-8H,9H2,1-3H3
InChIKeyQDJTZJWQVIHMML-UHFFFAOYSA-N
MW320.37 g/mol
LogP3.11
Rot. Bonds6

About [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 3-methylthiophene-2-carboxylate

[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 3-methylthiophene-2-carboxylate (PubChem CID 2502361) has the molecular formula C16H16O5S and a molecular weight of 320.37 g/mol. Its IUPAC name is [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 3-methylthiophene-2-carboxylate
PubChem CID2502361
Molecular FormulaC16H16O5S
Molecular Weight320.37 g/mol
Exact Mass320.07
IUPAC Name[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 3-methylthiophene-2-carboxylate
SMILESCOc1ccc(C(=O)COC(=O)c2sccc2C)c(OC)c1
InChIInChI=1S/C16H16O5S/c1-10-6-7-22-15(10)16(18)21-9-13(17)12-5-4-11(19-2)8-14(12)20-3/h4-8H,9H2,1-3H3
InChIKeyQDJTZJWQVIHMML-UHFFFAOYSA-N
XLogP3.11
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-methylbenzoate
CID 2604638
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 4-(4-methylphenyl)benzoate
CID 23993413
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 4-phenylbenzoate
CID 2520644
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 7833977
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 3,4-dichlorobenzoate
CID 7864763
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate
CID 7133589
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-ethylbutanoate
CID 2463382
(2,5-dimethoxyphenyl)-(3-methylthiophen-2-yl)methanone
CID 43462545
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-(methylamino)benzoate
CID 7953621
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 2501210
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-bromo-4-fluorobenzoate
CID 8837451
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 2637857

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 3-methylthiophene-2-carboxylate?
The IUPAC name of [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 3-methylthiophene-2-carboxylate (CID 2502361) is [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 3-methylthiophene-2-carboxylate.
What is the SMILES notation for [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 3-methylthiophene-2-carboxylate?
The canonical SMILES for [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 3-methylthiophene-2-carboxylate is COc1ccc(C(=O)COC(=O)c2sccc2C)c(OC)c1.
What is the InChIKey of [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 3-methylthiophene-2-carboxylate?
The InChIKey is QDJTZJWQVIHMML-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O5S/c1-10-6-7-22-15(10)16(18)21-9-13(17)12-5-4-11(19-2)8-14(12)20-3/h4-8H,9H2,1-3H3.
What are the key properties of [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 3-methylthiophene-2-carboxylate?
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 3-methylthiophene-2-carboxylate has a molecular weight of 320.37 g/mol, XLogP of 3.11, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 3-methylthiophene-2-carboxylate is sourced from PubChem (CID 2502361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).