[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 3-ethoxy-4-methoxybenzoate

C18H20O5S — CID 8955385

IUPAC[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
SMILESCCOc1cc(C(=O)OCC(=O)c2cc(C)sc2C)ccc1OC
InChIInChI=1S/C18H20O5S/c1-5-22-17-9-13(6-7-16(17)21-4)18(20)23-10-15(19)14-8-11(2)24-12(14)3/h6-9H,5,10H2,1-4H3
InChIKeyJXQDVXMXSDGMKP-UHFFFAOYSA-N
MW348.42 g/mol
LogP3.81
Rot. Bonds7

About [2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 3-ethoxy-4-methoxybenzoate

[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 3-ethoxy-4-methoxybenzoate (PubChem CID 8955385) has the molecular formula C18H20O5S and a molecular weight of 348.42 g/mol. Its IUPAC name is [2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 3-ethoxy-4-methoxybenzoate.

Molecular Properties

Compound Name[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
PubChem CID8955385
Molecular FormulaC18H20O5S
Molecular Weight348.42 g/mol
Exact Mass348.10
IUPAC Name[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
SMILESCCOc1cc(C(=O)OCC(=O)c2cc(C)sc2C)ccc1OC
InChIInChI=1S/C18H20O5S/c1-5-22-17-9-13(6-7-16(17)21-4)18(20)23-10-15(19)14-8-11(2)24-12(14)3/h6-9H,5,10H2,1-4H3
InChIKeyJXQDVXMXSDGMKP-UHFFFAOYSA-N
XLogP3.81
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 7811094
ethyl 4-[2-(3-ethoxy-4-methoxybenzoyl)oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 7903289
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 2501210
[2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
CID 7558601
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-ethoxy-4-methoxybenzoate
CID 7558612
[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
CID 7903825
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 3-ethoxy-4-(2-methylpropoxy)benzoate
CID 7489220
ethyl 3,4-diethoxybenzoate
CID 586407
[2-oxo-2-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl] 3-ethoxy-4-methoxybenzoate
CID 9484719
1,2-bis(3-ethoxy-4-methoxyphenyl)ethane-1,2-dione
CID 126457801
[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 7261663
[2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
CID 7558583

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 3-ethoxy-4-methoxybenzoate?
The IUPAC name of [2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 3-ethoxy-4-methoxybenzoate (CID 8955385) is [2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 3-ethoxy-4-methoxybenzoate.
What is the SMILES notation for [2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 3-ethoxy-4-methoxybenzoate?
The canonical SMILES for [2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 3-ethoxy-4-methoxybenzoate is CCOc1cc(C(=O)OCC(=O)c2cc(C)sc2C)ccc1OC.
What is the InChIKey of [2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 3-ethoxy-4-methoxybenzoate?
The InChIKey is JXQDVXMXSDGMKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O5S/c1-5-22-17-9-13(6-7-16(17)21-4)18(20)23-10-15(19)14-8-11(2)24-12(14)3/h6-9H,5,10H2,1-4H3.
What are the key properties of [2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 3-ethoxy-4-methoxybenzoate?
[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 3-ethoxy-4-methoxybenzoate has a molecular weight of 348.42 g/mol, XLogP of 3.81, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 3-ethoxy-4-methoxybenzoate is sourced from PubChem (CID 8955385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).