[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 5-acetylthiophene-2-carboxylate

C17H16O6S — CID 18123261

IUPAC[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 5-acetylthiophene-2-carboxylate
SMILESCOc1ccc(OC)c(C(=O)COC(=O)c2ccc(C(C)=O)s2)c1
InChIInChI=1S/C17H16O6S/c1-10(18)15-6-7-16(24-15)17(20)23-9-13(19)12-8-11(21-2)4-5-14(12)22-3/h4-8H,9H2,1-3H3
InChIKeyUSXCIUWYNJVHGF-UHFFFAOYSA-N
MW348.38 g/mol
LogP3.01
Rot. Bonds7

About [2-(2,5-dimethoxyphenyl)-2-oxoethyl] 5-acetylthiophene-2-carboxylate

[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 5-acetylthiophene-2-carboxylate (PubChem CID 18123261) has the molecular formula C17H16O6S and a molecular weight of 348.38 g/mol. Its IUPAC name is [2-(2,5-dimethoxyphenyl)-2-oxoethyl] 5-acetylthiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 5-acetylthiophene-2-carboxylate
PubChem CID18123261
Molecular FormulaC17H16O6S
Molecular Weight348.38 g/mol
Exact Mass348.07
IUPAC Name[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 5-acetylthiophene-2-carboxylate
SMILESCOc1ccc(OC)c(C(=O)COC(=O)c2ccc(C(C)=O)s2)c1
InChIInChI=1S/C17H16O6S/c1-10(18)15-6-7-16(24-15)17(20)23-9-13(19)12-8-11(21-2)4-5-14(12)22-3/h4-8H,9H2,1-3H3
InChIKeyUSXCIUWYNJVHGF-UHFFFAOYSA-N
XLogP3.01
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 5-acetylthiophene-2-carboxylate
CID 18145228
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2,4,5-trimethoxybenzoate
CID 7628154
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2,6-dimethoxybenzoate
CID 2431484
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2-chlorobenzoate
CID 2096696
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] carbamate
CID 119090108
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2,4-dichlorobenzoate
CID 7887065
[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 5-acetylthiophene-2-carboxylate
CID 18123266
[2-(2-methoxyphenyl)-2-oxoethyl] 2-hydroxy-5-methoxybenzoate
CID 18155883
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate
CID 7875123
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] furan-2-carboxylate
CID 2456748
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7489339
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2-ethylbutanoate
CID 2360410

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethoxyphenyl)-2-oxoethyl] 5-acetylthiophene-2-carboxylate?
The IUPAC name of [2-(2,5-dimethoxyphenyl)-2-oxoethyl] 5-acetylthiophene-2-carboxylate (CID 18123261) is [2-(2,5-dimethoxyphenyl)-2-oxoethyl] 5-acetylthiophene-2-carboxylate.
What is the SMILES notation for [2-(2,5-dimethoxyphenyl)-2-oxoethyl] 5-acetylthiophene-2-carboxylate?
The canonical SMILES for [2-(2,5-dimethoxyphenyl)-2-oxoethyl] 5-acetylthiophene-2-carboxylate is COc1ccc(OC)c(C(=O)COC(=O)c2ccc(C(C)=O)s2)c1.
What is the InChIKey of [2-(2,5-dimethoxyphenyl)-2-oxoethyl] 5-acetylthiophene-2-carboxylate?
The InChIKey is USXCIUWYNJVHGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O6S/c1-10(18)15-6-7-16(24-15)17(20)23-9-13(19)12-8-11(21-2)4-5-14(12)22-3/h4-8H,9H2,1-3H3.
What are the key properties of [2-(2,5-dimethoxyphenyl)-2-oxoethyl] 5-acetylthiophene-2-carboxylate?
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 5-acetylthiophene-2-carboxylate has a molecular weight of 348.38 g/mol, XLogP of 3.01, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethoxyphenyl)-2-oxoethyl] 5-acetylthiophene-2-carboxylate is sourced from PubChem (CID 18123261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).