ethyl 4,7-dioxo-3-phenyl-1-benzothiophene-2-carboxylate

C17H12O4S — CID 11483776

IUPACethyl 4,7-dioxo-3-phenyl-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2c(c1-c1ccccc1)C(=O)C=CC2=O
InChIInChI=1S/C17H12O4S/c1-2-21-17(20)16-13(10-6-4-3-5-7-10)14-11(18)8-9-12(19)15(14)22-16/h3-9H,2H2,1H3
InChIKeyLGXYVQLDOXZTNV-UHFFFAOYSA-N
MW312.35 g/mol
LogP3.53
Rot. Bonds3

About ethyl 4,7-dioxo-3-phenyl-1-benzothiophene-2-carboxylate

ethyl 4,7-dioxo-3-phenyl-1-benzothiophene-2-carboxylate (PubChem CID 11483776) has the molecular formula C17H12O4S and a molecular weight of 312.35 g/mol. Its IUPAC name is ethyl 4,7-dioxo-3-phenyl-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 4,7-dioxo-3-phenyl-1-benzothiophene-2-carboxylate
PubChem CID11483776
Molecular FormulaC17H12O4S
Molecular Weight312.35 g/mol
Exact Mass312.05
IUPAC Nameethyl 4,7-dioxo-3-phenyl-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2c(c1-c1ccccc1)C(=O)C=CC2=O
InChIInChI=1S/C17H12O4S/c1-2-21-17(20)16-13(10-6-4-3-5-7-10)14-11(18)8-9-12(19)15(14)22-16/h3-9H,2H2,1H3
InChIKeyLGXYVQLDOXZTNV-UHFFFAOYSA-N
XLogP3.53
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 64891834
ethyl 5-amino-4-cyano-3-phenylthiophene-2-carboxylate
CID 4290243
ethyl 3-amino-5-methoxy-4-phenylthiophene-2-carboxylate
CID 19064926
ethyl 3-amino-5-phenyl-4-propan-2-ylthiophene-2-carboxylate
CID 63399043
ethyl 6,7-difluoro-3-phenyl-1-benzothiophene-2-carboxylate
CID 168781030
ethyl 5-anilino-3-phenyl-4-pyridin-2-ylthiophene-2-carboxylate
CID 132520423
ethyl 2-methyl-5-phenyl-1,3-thiazole-4-carboxylate;hydrochloride
CID 112758002
ethyl 4,5-diphenyl-1,3-thiazole-2-carboxylate
CID 66524921
diethyl 3,6-bis(4-fluorophenyl)thieno[3,2-b]thiophene-2,5-dicarboxylate
CID 134386122
ethyl 3-ethyl-4,5-dioxobenzo[g][1]benzothiole-2-carboxylate
CID 101247408
ethyl 7-(3-methylbutyl)-6-oxo-3-phenylthieno[2,3-b]pyridine-2-carboxylate
CID 21084053
1,1'-biphenyl;diethyl benzene-1,4-dicarboxylate
CID 174703430

Frequently Asked Questions

What is the IUPAC name of ethyl 4,7-dioxo-3-phenyl-1-benzothiophene-2-carboxylate?
The IUPAC name of ethyl 4,7-dioxo-3-phenyl-1-benzothiophene-2-carboxylate (CID 11483776) is ethyl 4,7-dioxo-3-phenyl-1-benzothiophene-2-carboxylate.
What is the SMILES notation for ethyl 4,7-dioxo-3-phenyl-1-benzothiophene-2-carboxylate?
The canonical SMILES for ethyl 4,7-dioxo-3-phenyl-1-benzothiophene-2-carboxylate is CCOC(=O)c1sc2c(c1-c1ccccc1)C(=O)C=CC2=O.
What is the InChIKey of ethyl 4,7-dioxo-3-phenyl-1-benzothiophene-2-carboxylate?
The InChIKey is LGXYVQLDOXZTNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12O4S/c1-2-21-17(20)16-13(10-6-4-3-5-7-10)14-11(18)8-9-12(19)15(14)22-16/h3-9H,2H2,1H3.
What are the key properties of ethyl 4,7-dioxo-3-phenyl-1-benzothiophene-2-carboxylate?
ethyl 4,7-dioxo-3-phenyl-1-benzothiophene-2-carboxylate has a molecular weight of 312.35 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,7-dioxo-3-phenyl-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 11483776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).