ethyl 5-hydroxy-4,7-dioxo-1-benzothiophene-6-carboxylate

C11H8O5S — CID 54686231

IUPACethyl 5-hydroxy-4,7-dioxo-1-benzothiophene-6-carboxylate
SMILESCCOC(=O)C1=C(O)C(=O)c2ccsc2C1=O
InChIInChI=1S/C11H8O5S/c1-2-16-11(15)6-8(13)7(12)5-3-4-17-10(5)9(6)14/h3-4,13H,2H2,1H3
InChIKeyPYQXPAIMSTWCEK-UHFFFAOYSA-N
MW252.25 g/mol
LogP1.50
Rot. Bonds2

About ethyl 5-hydroxy-4,7-dioxo-1-benzothiophene-6-carboxylate

ethyl 5-hydroxy-4,7-dioxo-1-benzothiophene-6-carboxylate (PubChem CID 54686231) has the molecular formula C11H8O5S and a molecular weight of 252.25 g/mol. Its IUPAC name is ethyl 5-hydroxy-4,7-dioxo-1-benzothiophene-6-carboxylate.

Molecular Properties

Compound Nameethyl 5-hydroxy-4,7-dioxo-1-benzothiophene-6-carboxylate
PubChem CID54686231
Molecular FormulaC11H8O5S
Molecular Weight252.25 g/mol
Exact Mass252.01
IUPAC Nameethyl 5-hydroxy-4,7-dioxo-1-benzothiophene-6-carboxylate
SMILESCCOC(=O)C1=C(O)C(=O)c2ccsc2C1=O
InChIInChI=1S/C11H8O5S/c1-2-16-11(15)6-8(13)7(12)5-3-4-17-10(5)9(6)14/h3-4,13H,2H2,1H3
InChIKeyPYQXPAIMSTWCEK-UHFFFAOYSA-N
XLogP1.50
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.25
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

Methyl 5-methoxy-4,7-dioxo-1-benzothiophene-2-carboxylate
CID 12860274
(5-Methoxy-4,7-dioxo-1-benzothiophen-2-yl)methyl acetate
CID 71658344
4-Hydroxy-6-methyl-3-(thiophene-2-carbonyl)pyran-2-one
CID 135408890
ethyl (E)-2-benzoyl-4-oxo-4-thiophen-3-ylbut-2-enoate
CID 139037702
2-[(5R)-7-oxo-4,5-dihydrothieno[2,3-c]pyran-5-yl]acetic acid
CID 164674895
4-[(Z)-2-ethoxycarbonyl-3-oxo-4-thiophen-3-ylbut-1-enyl]benzoic acid
CID 18441930
ethyl 3-methyl-7-oxo-4H-1-benzothiophene-6-carboxylate
CID 58056188
ethyl (Z)-3-phenyl-2-(thiophene-2-carbonyl)prop-2-enoate
CID 58245853
4-(2-Methylthiophen-3-yl)-2,4-dioxobutanoic acid
CID 59961634
ethyl (E)-3-phenyl-2-(thiophene-2-carbonyl)prop-2-enoate
CID 66702315
Ethyl 3-phenyl-2-(thiophene-2-carbonyl)acrylate
CID 66702316
4-[(E)-2-ethoxycarbonyl-3-oxo-4-thiophen-3-ylbut-1-enyl]benzoic acid
CID 69517022

Frequently Asked Questions

What is the IUPAC name of ethyl 5-hydroxy-4,7-dioxo-1-benzothiophene-6-carboxylate?
The IUPAC name of ethyl 5-hydroxy-4,7-dioxo-1-benzothiophene-6-carboxylate (CID 54686231) is ethyl 5-hydroxy-4,7-dioxo-1-benzothiophene-6-carboxylate.
What is the SMILES notation for ethyl 5-hydroxy-4,7-dioxo-1-benzothiophene-6-carboxylate?
The canonical SMILES for ethyl 5-hydroxy-4,7-dioxo-1-benzothiophene-6-carboxylate is CCOC(=O)C1=C(O)C(=O)c2ccsc2C1=O.
What is the InChIKey of ethyl 5-hydroxy-4,7-dioxo-1-benzothiophene-6-carboxylate?
The InChIKey is PYQXPAIMSTWCEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8O5S/c1-2-16-11(15)6-8(13)7(12)5-3-4-17-10(5)9(6)14/h3-4,13H,2H2,1H3.
What are the key properties of ethyl 5-hydroxy-4,7-dioxo-1-benzothiophene-6-carboxylate?
ethyl 5-hydroxy-4,7-dioxo-1-benzothiophene-6-carboxylate has a molecular weight of 252.25 g/mol, XLogP of 1.50, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-hydroxy-4,7-dioxo-1-benzothiophene-6-carboxylate is sourced from PubChem (CID 54686231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).