(2-oxo-2-thiophen-2-ylethyl) 2-hydroxy-3-methylbenzoate

C14H12O4S — CID 7840644

IUPAC(2-oxo-2-thiophen-2-ylethyl) 2-hydroxy-3-methylbenzoate
SMILESCc1cccc(C(=O)OCC(=O)c2cccs2)c1O
InChIInChI=1S/C14H12O4S/c1-9-4-2-5-10(13(9)16)14(17)18-8-11(15)12-6-3-7-19-12/h2-7,16H,8H2,1H3
InChIKeyZYPGCSCFJPPBAX-UHFFFAOYSA-N
MW276.31 g/mol
LogP2.80
Rot. Bonds4

About (2-oxo-2-thiophen-2-ylethyl) 2-hydroxy-3-methylbenzoate

(2-oxo-2-thiophen-2-ylethyl) 2-hydroxy-3-methylbenzoate (PubChem CID 7840644) 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-3-methylbenzoate.

Molecular Properties

Compound Name(2-oxo-2-thiophen-2-ylethyl) 2-hydroxy-3-methylbenzoate
PubChem CID7840644
Molecular FormulaC14H12O4S
Molecular Weight276.31 g/mol
Exact Mass276.05
IUPAC Name(2-oxo-2-thiophen-2-ylethyl) 2-hydroxy-3-methylbenzoate
SMILESCc1cccc(C(=O)OCC(=O)c2cccs2)c1O
InChIInChI=1S/C14H12O4S/c1-9-4-2-5-10(13(9)16)14(17)18-8-11(15)12-6-3-7-19-12/h2-7,16H,8H2,1H3
InChIKeyZYPGCSCFJPPBAX-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-3-methylbenzoate
CID 7416045
(2-oxo-2-thiophen-2-ylethyl) 3-methyl-2-nitrobenzoate
CID 7234096
(2-oxo-2-thiophen-2-ylethyl) 2-hydroxy-4-methylbenzoate
CID 7568498
[2-(3-fluorophenyl)-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 8666926
(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-(3-bromophenyl)-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 7416477
[2-oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 2-methylbenzoate
CID 18074659
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 2480657
[2-oxo-2-[2-(thiophen-2-ylmethylsulfanyl)ethylamino]ethyl] 2-hydroxy-3-methylbenzoate
CID 8938024
(2,6-dichlorophenyl)methyl 2-hydroxy-3-methylbenzoate
CID 925965
(2-oxo-2-thiophen-2-ylethyl) 2-(2-phenoxyethoxy)benzoate
CID 2549435

Frequently Asked Questions

What is the IUPAC name of (2-oxo-2-thiophen-2-ylethyl) 2-hydroxy-3-methylbenzoate?
The IUPAC name of (2-oxo-2-thiophen-2-ylethyl) 2-hydroxy-3-methylbenzoate (CID 7840644) is (2-oxo-2-thiophen-2-ylethyl) 2-hydroxy-3-methylbenzoate.
What is the SMILES notation for (2-oxo-2-thiophen-2-ylethyl) 2-hydroxy-3-methylbenzoate?
The canonical SMILES for (2-oxo-2-thiophen-2-ylethyl) 2-hydroxy-3-methylbenzoate is Cc1cccc(C(=O)OCC(=O)c2cccs2)c1O.
What is the InChIKey of (2-oxo-2-thiophen-2-ylethyl) 2-hydroxy-3-methylbenzoate?
The InChIKey is ZYPGCSCFJPPBAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O4S/c1-9-4-2-5-10(13(9)16)14(17)18-8-11(15)12-6-3-7-19-12/h2-7,16H,8H2,1H3.
What are the key properties of (2-oxo-2-thiophen-2-ylethyl) 2-hydroxy-3-methylbenzoate?
(2-oxo-2-thiophen-2-ylethyl) 2-hydroxy-3-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-3-methylbenzoate is sourced from PubChem (CID 7840644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).