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

C21H20O4S — CID 101247407

IUPACethyl 3-cyclohexyl-4,5-dioxobenzo[g][1]benzothiole-2-carboxylate
SMILESCCOC(=O)c1sc2c(c1C1CCCCC1)C(=O)C(=O)c1ccccc1-2
InChIInChI=1S/C21H20O4S/c1-2-25-21(24)20-15(12-8-4-3-5-9-12)16-18(23)17(22)13-10-6-7-11-14(13)19(16)26-20/h6-7,10-12H,2-5,8-9H2,1H3
InChIKeyIJQHTDDPZZHNDL-UHFFFAOYSA-N
MW368.45 g/mol
LogP5.02
Rot. Bonds3

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

ethyl 3-cyclohexyl-4,5-dioxobenzo[g][1]benzothiole-2-carboxylate (PubChem CID 101247407) has the molecular formula C21H20O4S and a molecular weight of 368.45 g/mol. Its IUPAC name is ethyl 3-cyclohexyl-4,5-dioxobenzo[g][1]benzothiole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-cyclohexyl-4,5-dioxobenzo[g][1]benzothiole-2-carboxylate
PubChem CID101247407
Molecular FormulaC21H20O4S
Molecular Weight368.45 g/mol
Exact Mass368.11
IUPAC Nameethyl 3-cyclohexyl-4,5-dioxobenzo[g][1]benzothiole-2-carboxylate
SMILESCCOC(=O)c1sc2c(c1C1CCCCC1)C(=O)C(=O)c1ccccc1-2
InChIInChI=1S/C21H20O4S/c1-2-25-21(24)20-15(12-8-4-3-5-9-12)16-18(23)17(22)13-10-6-7-11-14(13)19(16)26-20/h6-7,10-12H,2-5,8-9H2,1H3
InChIKeyIJQHTDDPZZHNDL-UHFFFAOYSA-N
XLogP5.02
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.45
LogP ≤ 55.02
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-ethyl-4,5-dioxobenzo[g][1]benzothiole-2-carboxylate
CID 101247408
ethyl 3-cyclobutylthiophene-2-carboxylate
CID 165454275
ethyl 3-(2-methylpropyl)-4,5-dioxothieno[3,2-g][1]benzothiole-2-carboxylate
CID 102253920
ethyl 4,7-dioxo-3-phenyl-1-benzothiophene-2-carboxylate
CID 11483776
cyclohexanol;diethyl benzene-1,2-dicarboxylate
CID 157482409
diethyl 3,5-dimethyl-4,8-dioxothieno[3,2-f][1]benzothiole-2,6-dicarboxylate
CID 102379316
ethyl 2-cyclobutylbenzoate
CID 106942755
ethyl 3-amino-4-cyclopropyl-5-(propan-2-ylamino)thiophene-2-carboxylate
CID 103423228
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 5-methyl-4-oxo-2-phenyl-2,3-dihydro-1H-thieno[3,4-d]pyrimidine-7-carboxylate
CID 5194791
ethyl 3-amino-5-(2,3-dimethylphenyl)-4-methylthiophene-2-carboxylate
CID 63398527

Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyclohexyl-4,5-dioxobenzo[g][1]benzothiole-2-carboxylate?
The IUPAC name of ethyl 3-cyclohexyl-4,5-dioxobenzo[g][1]benzothiole-2-carboxylate (CID 101247407) is ethyl 3-cyclohexyl-4,5-dioxobenzo[g][1]benzothiole-2-carboxylate.
What is the SMILES notation for ethyl 3-cyclohexyl-4,5-dioxobenzo[g][1]benzothiole-2-carboxylate?
The canonical SMILES for ethyl 3-cyclohexyl-4,5-dioxobenzo[g][1]benzothiole-2-carboxylate is CCOC(=O)c1sc2c(c1C1CCCCC1)C(=O)C(=O)c1ccccc1-2.
What is the InChIKey of ethyl 3-cyclohexyl-4,5-dioxobenzo[g][1]benzothiole-2-carboxylate?
The InChIKey is IJQHTDDPZZHNDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O4S/c1-2-25-21(24)20-15(12-8-4-3-5-9-12)16-18(23)17(22)13-10-6-7-11-14(13)19(16)26-20/h6-7,10-12H,2-5,8-9H2,1H3.
What are the key properties of ethyl 3-cyclohexyl-4,5-dioxobenzo[g][1]benzothiole-2-carboxylate?
ethyl 3-cyclohexyl-4,5-dioxobenzo[g][1]benzothiole-2-carboxylate has a molecular weight of 368.45 g/mol, XLogP of 5.02, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyclohexyl-4,5-dioxobenzo[g][1]benzothiole-2-carboxylate is sourced from PubChem (CID 101247407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).