ethyl 3-ethyl-4,5-dioxobenzo[g][1]benzothiole-2-carboxylate

C17H14O4S — CID 101247408

IUPACethyl 3-ethyl-4,5-dioxobenzo[g][1]benzothiole-2-carboxylate
SMILESCCOC(=O)c1sc2c(c1CC)C(=O)C(=O)c1ccccc1-2
InChIInChI=1S/C17H14O4S/c1-3-9-12-14(19)13(18)10-7-5-6-8-11(10)15(12)22-16(9)17(20)21-4-2/h5-8H,3-4H2,1-2H3
InChIKeyUXZLWKVQHAVNNQ-UHFFFAOYSA-N
MW314.36 g/mol
LogP3.53
Rot. Bonds3

About ethyl 3-ethyl-4,5-dioxobenzo[g][1]benzothiole-2-carboxylate

ethyl 3-ethyl-4,5-dioxobenzo[g][1]benzothiole-2-carboxylate (PubChem CID 101247408) has the molecular formula C17H14O4S and a molecular weight of 314.36 g/mol. Its IUPAC name is ethyl 3-ethyl-4,5-dioxobenzo[g][1]benzothiole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-ethyl-4,5-dioxobenzo[g][1]benzothiole-2-carboxylate
PubChem CID101247408
Molecular FormulaC17H14O4S
Molecular Weight314.36 g/mol
Exact Mass314.06
IUPAC Nameethyl 3-ethyl-4,5-dioxobenzo[g][1]benzothiole-2-carboxylate
SMILESCCOC(=O)c1sc2c(c1CC)C(=O)C(=O)c1ccccc1-2
InChIInChI=1S/C17H14O4S/c1-3-9-12-14(19)13(18)10-7-5-6-8-11(10)15(12)22-16(9)17(20)21-4-2/h5-8H,3-4H2,1-2H3
InChIKeyUXZLWKVQHAVNNQ-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 ≤ 500314.36
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-cyclohexyl-4,5-dioxobenzo[g][1]benzothiole-2-carboxylate
CID 101247407
ethyl 3-(2-methylpropyl)-4,5-dioxothieno[3,2-g][1]benzothiole-2-carboxylate
CID 102253920
ethyl 3-amino-5-(2,3-dimethylphenyl)-4-ethylthiophene-2-carboxylate
CID 63398787
ethyl 3-amino-5-(2,6-difluorophenyl)-4-ethylthiophene-2-carboxylate
CID 63398484
diethyl 3,5-dimethyl-4,8-dioxothieno[3,2-f][1]benzothiole-2,6-dicarboxylate
CID 102379316
ethyl 3-amino-5-(2-bromo-3-fluorophenyl)-4-ethylthiophene-2-carboxylate
CID 81499405
ethyl 4,7-dioxo-3-phenyl-1-benzothiophene-2-carboxylate
CID 11483776
ethyl 1-hydroxy-3-oxoindene-2-carboxylate
CID 54678237
diethyl 2-(1,3-dioxoinden-2-ylidene)-1,3-dithiole-4,5-dicarboxylate
CID 58659859
ethyl 3-amino-5-(2,3-dimethylphenyl)-4-methylthiophene-2-carboxylate
CID 63398527
ethyl 3-amino-4-ethyl-5-(4-methoxyphenyl)thiophene-2-carboxylate
CID 63398786
ethyl 3-amino-5-phenyl-4-propan-2-ylthiophene-2-carboxylate
CID 63399043

Frequently Asked Questions

What is the IUPAC name of ethyl 3-ethyl-4,5-dioxobenzo[g][1]benzothiole-2-carboxylate?
The IUPAC name of ethyl 3-ethyl-4,5-dioxobenzo[g][1]benzothiole-2-carboxylate (CID 101247408) is ethyl 3-ethyl-4,5-dioxobenzo[g][1]benzothiole-2-carboxylate.
What is the SMILES notation for ethyl 3-ethyl-4,5-dioxobenzo[g][1]benzothiole-2-carboxylate?
The canonical SMILES for ethyl 3-ethyl-4,5-dioxobenzo[g][1]benzothiole-2-carboxylate is CCOC(=O)c1sc2c(c1CC)C(=O)C(=O)c1ccccc1-2.
What is the InChIKey of ethyl 3-ethyl-4,5-dioxobenzo[g][1]benzothiole-2-carboxylate?
The InChIKey is UXZLWKVQHAVNNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O4S/c1-3-9-12-14(19)13(18)10-7-5-6-8-11(10)15(12)22-16(9)17(20)21-4-2/h5-8H,3-4H2,1-2H3.
What are the key properties of ethyl 3-ethyl-4,5-dioxobenzo[g][1]benzothiole-2-carboxylate?
ethyl 3-ethyl-4,5-dioxobenzo[g][1]benzothiole-2-carboxylate has a molecular weight of 314.36 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 3-ethyl-4,5-dioxobenzo[g][1]benzothiole-2-carboxylate is sourced from PubChem (CID 101247408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).