[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-hydroxybenzoate

C13H9ClO4S — CID 2680051

IUPAC[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-hydroxybenzoate
SMILESO=C(OCC(=O)c1ccc(Cl)s1)c1ccc(O)cc1
InChIInChI=1S/C13H9ClO4S/c14-12-6-5-11(19-12)10(16)7-18-13(17)8-1-3-9(15)4-2-8/h1-6,15H,7H2
InChIKeyVZMFDWSOPHVXMO-UHFFFAOYSA-N
MW296.73 g/mol
LogP3.15
Rot. Bonds4

About [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-hydroxybenzoate

[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-hydroxybenzoate (PubChem CID 2680051) has the molecular formula C13H9ClO4S and a molecular weight of 296.73 g/mol. Its IUPAC name is [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-hydroxybenzoate.

Molecular Properties

Compound Name[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-hydroxybenzoate
PubChem CID2680051
Molecular FormulaC13H9ClO4S
Molecular Weight296.73 g/mol
Exact Mass295.99
IUPAC Name[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-hydroxybenzoate
SMILESO=C(OCC(=O)c1ccc(Cl)s1)c1ccc(O)cc1
InChIInChI=1S/C13H9ClO4S/c14-12-6-5-11(19-12)10(16)7-18-13(17)8-1-3-9(15)4-2-8/h1-6,15H,7H2
InChIKeyVZMFDWSOPHVXMO-UHFFFAOYSA-N
XLogP3.15
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.73
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate
CID 41216315
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204411
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-(cyclopropanecarbonylamino)benzoate
CID 31653610
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-[methoxy(methyl)sulfamoyl]benzoate
CID 8943531
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 5116295
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7781704
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 3-methoxybenzoate
CID 2097878
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate
CID 2680115
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate
CID 29381832
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate
CID 2114987
[2-(3-acetamido-4-hydroxyphenyl)-2-oxoethyl] 5-chlorothiophene-2-carboxylate
CID 22107811
[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 5-chlorothiophene-2-carboxylate
CID 7146473

Frequently Asked Questions

What is the IUPAC name of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-hydroxybenzoate?
The IUPAC name of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-hydroxybenzoate (CID 2680051) is [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-hydroxybenzoate.
What is the SMILES notation for [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-hydroxybenzoate?
The canonical SMILES for [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-hydroxybenzoate is O=C(OCC(=O)c1ccc(Cl)s1)c1ccc(O)cc1.
What is the InChIKey of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-hydroxybenzoate?
The InChIKey is VZMFDWSOPHVXMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClO4S/c14-12-6-5-11(19-12)10(16)7-18-13(17)8-1-3-9(15)4-2-8/h1-6,15H,7H2.
What are the key properties of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-hydroxybenzoate?
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-hydroxybenzoate has a molecular weight of 296.73 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-hydroxybenzoate is sourced from PubChem (CID 2680051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).