(2-oxo-2-thiophen-2-ylethyl) 2-hydroxy-4-methylbenzoate

C14H12O4S — CID 7568498

IUPAC(2-oxo-2-thiophen-2-ylethyl) 2-hydroxy-4-methylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)c2cccs2)c(O)c1
InChIInChI=1S/C14H12O4S/c1-9-4-5-10(11(15)7-9)14(17)18-8-12(16)13-3-2-6-19-13/h2-7,15H,8H2,1H3
InChIKeyQOMCZZBDQVKDAR-UHFFFAOYSA-N
MW276.31 g/mol
LogP2.80
Rot. Bonds4

About (2-oxo-2-thiophen-2-ylethyl) 2-hydroxy-4-methylbenzoate

(2-oxo-2-thiophen-2-ylethyl) 2-hydroxy-4-methylbenzoate (PubChem CID 7568498) has the molecular formula C14H12O4S and a molecular weight of 276.31 g/mol. Its IUPAC name is (2-oxo-2-thiophen-2-ylethyl) 2-hydroxy-4-methylbenzoate.

Molecular Properties

Compound Name(2-oxo-2-thiophen-2-ylethyl) 2-hydroxy-4-methylbenzoate
PubChem CID7568498
Molecular FormulaC14H12O4S
Molecular Weight276.31 g/mol
Exact Mass276.05
IUPAC Name(2-oxo-2-thiophen-2-ylethyl) 2-hydroxy-4-methylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)c2cccs2)c(O)c1
InChIInChI=1S/C14H12O4S/c1-9-4-5-10(11(15)7-9)14(17)18-8-12(16)13-3-2-6-19-13/h2-7,15H,8H2,1H3
InChIKeyQOMCZZBDQVKDAR-UHFFFAOYSA-N
XLogP2.80
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 2-hydroxy-4-methylbenzoate
CID 9114378
(2-oxo-2-thiophen-2-ylethyl) 2-hydroxy-3-methylbenzoate
CID 7840644
(2-oxo-2-thiophen-2-ylethyl) 2-hydroxy-5-methoxybenzoate
CID 7442140
(2-oxo-2-thiophen-2-ylethyl) 5-bromo-2-hydroxybenzoate
CID 7365706
(2-amino-2-oxoethyl) 2-hydroxy-4-methylbenzoate
CID 2469983
(2-oxo-2-thiophen-2-ylethyl) 3-methyl-2-nitrobenzoate
CID 7234096
[2-(dimethylamino)-2-oxoethyl] 2-hydroxy-4-methylbenzoate
CID 7567601
[2-(2,4-dimethylphenyl)-2-oxoethyl] 2,4-dihydroxybenzoate
CID 7870764
[2-(4-acetamidophenyl)-2-oxoethyl] 2-hydroxy-4-methylbenzoate
CID 7567867
(2-oxo-2-thiophen-2-ylethyl) 1-benzyl-2,5-dimethylpyrrole-3-carboxylate
CID 8672303
(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl 2-hydroxy-4-methylbenzoate
CID 8845331
[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] thiophene-2-carboxylate
CID 31117221

Frequently Asked Questions

What is the IUPAC name of (2-oxo-2-thiophen-2-ylethyl) 2-hydroxy-4-methylbenzoate?
The IUPAC name of (2-oxo-2-thiophen-2-ylethyl) 2-hydroxy-4-methylbenzoate (CID 7568498) is (2-oxo-2-thiophen-2-ylethyl) 2-hydroxy-4-methylbenzoate.
What is the SMILES notation for (2-oxo-2-thiophen-2-ylethyl) 2-hydroxy-4-methylbenzoate?
The canonical SMILES for (2-oxo-2-thiophen-2-ylethyl) 2-hydroxy-4-methylbenzoate is Cc1ccc(C(=O)OCC(=O)c2cccs2)c(O)c1.
What is the InChIKey of (2-oxo-2-thiophen-2-ylethyl) 2-hydroxy-4-methylbenzoate?
The InChIKey is QOMCZZBDQVKDAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O4S/c1-9-4-5-10(11(15)7-9)14(17)18-8-12(16)13-3-2-6-19-13/h2-7,15H,8H2,1H3.
What are the key properties of (2-oxo-2-thiophen-2-ylethyl) 2-hydroxy-4-methylbenzoate?
(2-oxo-2-thiophen-2-ylethyl) 2-hydroxy-4-methylbenzoate has a molecular weight of 276.31 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-2-thiophen-2-ylethyl) 2-hydroxy-4-methylbenzoate is sourced from PubChem (CID 7568498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).