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

C16H16O5S — CID 2105986

IUPAC[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 3-methylthiophene-2-carboxylate
SMILESCOc1ccc(C(=O)COC(=O)c2sccc2C)cc1OC
InChIInChI=1S/C16H16O5S/c1-10-6-7-22-15(10)16(18)21-9-12(17)11-4-5-13(19-2)14(8-11)20-3/h4-8H,9H2,1-3H3
InChIKeyAGERANKULBSDRW-UHFFFAOYSA-N
MW320.37 g/mol
LogP3.11
Rot. Bonds6

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

[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 3-methylthiophene-2-carboxylate (PubChem CID 2105986) has the molecular formula C16H16O5S and a molecular weight of 320.37 g/mol. Its IUPAC name is [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 3-methylthiophene-2-carboxylate
PubChem CID2105986
Molecular FormulaC16H16O5S
Molecular Weight320.37 g/mol
Exact Mass320.07
IUPAC Name[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 3-methylthiophene-2-carboxylate
SMILESCOc1ccc(C(=O)COC(=O)c2sccc2C)cc1OC
InChIInChI=1S/C16H16O5S/c1-10-6-7-22-15(10)16(18)21-9-12(17)11-4-5-13(19-2)14(8-11)20-3/h4-8H,9H2,1-3H3
InChIKeyAGERANKULBSDRW-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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Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 3-methylthiophene-2-carboxylate?
The IUPAC name of [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 3-methylthiophene-2-carboxylate (CID 2105986) is [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 3-methylthiophene-2-carboxylate.
What is the SMILES notation for [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 3-methylthiophene-2-carboxylate?
The canonical SMILES for [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 3-methylthiophene-2-carboxylate is COc1ccc(C(=O)COC(=O)c2sccc2C)cc1OC.
What is the InChIKey of [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 3-methylthiophene-2-carboxylate?
The InChIKey is AGERANKULBSDRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O5S/c1-10-6-7-22-15(10)16(18)21-9-12(17)11-4-5-13(19-2)14(8-11)20-3/h4-8H,9H2,1-3H3.
What are the key properties of [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 3-methylthiophene-2-carboxylate?
[2-(3,4-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-(3,4-dimethoxyphenyl)-2-oxoethyl] 3-methylthiophene-2-carboxylate is sourced from PubChem (CID 2105986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).