ethyl 3-hydroxy-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate

C11H12O4S — CID 59088931

IUPACethyl 3-hydroxy-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate
SMILESCCOC(=O)c1sc(O)c2c1CCCC2=O
InChIInChI=1S/C11H12O4S/c1-2-15-10(13)9-6-4-3-5-7(12)8(6)11(14)16-9/h14H,2-5H2,1H3
InChIKeyWEWWMTUUMDSFNA-UHFFFAOYSA-N
MW240.28 g/mol
LogP2.15
Rot. Bonds2

About ethyl 3-hydroxy-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate

ethyl 3-hydroxy-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate (PubChem CID 59088931) has the molecular formula C11H12O4S and a molecular weight of 240.28 g/mol. Its IUPAC name is ethyl 3-hydroxy-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-hydroxy-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate
PubChem CID59088931
Molecular FormulaC11H12O4S
Molecular Weight240.28 g/mol
Exact Mass240.05
IUPAC Nameethyl 3-hydroxy-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate
SMILESCCOC(=O)c1sc(O)c2c1CCCC2=O
InChIInChI=1S/C11H12O4S/c1-2-15-10(13)9-6-4-3-5-7(12)8(6)11(14)16-9/h14H,2-5H2,1H3
InChIKeyWEWWMTUUMDSFNA-UHFFFAOYSA-N
XLogP2.15
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.28
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-(furan-2-yl)-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate
CID 171457453
ethyl 4-oxo-3-[2-tri(propan-2-yl)silylethynyl]-6,7-dihydro-5H-2-benzothiophene-1-carboxylate
CID 171457450
ethyl 3-[[(4-chlorobenzoyl)amino]-methylidene-λ4-sulfanyl]-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate
CID 155563844
ethyl 4-methoxyimino-3-methylsulfanyl-6,7-dihydro-5H-2-benzothiophene-1-carboxylate
CID 2778882
ethyl 4,5-dioxo-1,2,3,6,7,8-hexahydroacridine-9-carboxylate
CID 14910849
ethyl 2-methyl-6-oxocyclohexene-1-carboxylate
CID 10726108
ethane;ethyl 7-oxo-2,4,5,6-tetrahydroindazole-3-carboxylate
CID 91263749
ethyl 3-methyl-5-[(3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carbonyl)amino]thiophene-2-carboxylate
CID 55755739
ethyl 7-oxo-2-(propanoylamino)-5,6-dihydro-4H-1-benzothiophene-3-carboxylate
CID 2830694
ethyl 7-oxo-5,6-dihydro-4H-1,3-benzothiazole-2-carboxylate
CID 14955933
diethyl 3,5-dimethyl-4,8-dioxothieno[3,2-f][1]benzothiole-2,6-dicarboxylate
CID 102379316
ethyl 5-bromo-3-methylsulfanyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate
CID 15885619

Frequently Asked Questions

What is the IUPAC name of ethyl 3-hydroxy-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate?
The IUPAC name of ethyl 3-hydroxy-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate (CID 59088931) is ethyl 3-hydroxy-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate.
What is the SMILES notation for ethyl 3-hydroxy-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate?
The canonical SMILES for ethyl 3-hydroxy-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate is CCOC(=O)c1sc(O)c2c1CCCC2=O.
What is the InChIKey of ethyl 3-hydroxy-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate?
The InChIKey is WEWWMTUUMDSFNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O4S/c1-2-15-10(13)9-6-4-3-5-7(12)8(6)11(14)16-9/h14H,2-5H2,1H3.
What are the key properties of ethyl 3-hydroxy-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate?
ethyl 3-hydroxy-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate has a molecular weight of 240.28 g/mol, XLogP of 2.15, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxy-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carboxylate is sourced from PubChem (CID 59088931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).