ethyl 8-hydroxy-4,9-dioxobenzo[f][1]benzothiole-2-carboxylate

C15H10O5S — CID 118707763

IUPACethyl 8-hydroxy-4,9-dioxobenzo[f][1]benzothiole-2-carboxylate
SMILESCCOC(=O)c1cc2c(s1)C(=O)c1c(O)cccc1C2=O
InChIInChI=1S/C15H10O5S/c1-2-20-15(19)10-6-8-12(17)7-4-3-5-9(16)11(7)13(18)14(8)21-10/h3-6,16H,2H2,1H3
InChIKeyMXEVHDLHEJOJPP-UHFFFAOYSA-N
MW302.31 g/mol
LogP2.41
Rot. Bonds2

About ethyl 8-hydroxy-4,9-dioxobenzo[f][1]benzothiole-2-carboxylate

ethyl 8-hydroxy-4,9-dioxobenzo[f][1]benzothiole-2-carboxylate (PubChem CID 118707763) has the molecular formula C15H10O5S and a molecular weight of 302.31 g/mol. Its IUPAC name is ethyl 8-hydroxy-4,9-dioxobenzo[f][1]benzothiole-2-carboxylate.

Molecular Properties

Compound Nameethyl 8-hydroxy-4,9-dioxobenzo[f][1]benzothiole-2-carboxylate
PubChem CID118707763
Molecular FormulaC15H10O5S
Molecular Weight302.31 g/mol
Exact Mass302.02
IUPAC Nameethyl 8-hydroxy-4,9-dioxobenzo[f][1]benzothiole-2-carboxylate
SMILESCCOC(=O)c1cc2c(s1)C(=O)c1c(O)cccc1C2=O
InChIInChI=1S/C15H10O5S/c1-2-20-15(19)10-6-8-12(17)7-4-3-5-9(16)11(7)13(18)14(8)21-10/h3-6,16H,2H2,1H3
InChIKeyMXEVHDLHEJOJPP-UHFFFAOYSA-N
XLogP2.41
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.31
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 8-hydroxy-4,9-dioxobenzo[f][1]benzothiole-2-carboxylate?
The IUPAC name of ethyl 8-hydroxy-4,9-dioxobenzo[f][1]benzothiole-2-carboxylate (CID 118707763) is ethyl 8-hydroxy-4,9-dioxobenzo[f][1]benzothiole-2-carboxylate.
What is the SMILES notation for ethyl 8-hydroxy-4,9-dioxobenzo[f][1]benzothiole-2-carboxylate?
The canonical SMILES for ethyl 8-hydroxy-4,9-dioxobenzo[f][1]benzothiole-2-carboxylate is CCOC(=O)c1cc2c(s1)C(=O)c1c(O)cccc1C2=O.
What is the InChIKey of ethyl 8-hydroxy-4,9-dioxobenzo[f][1]benzothiole-2-carboxylate?
The InChIKey is MXEVHDLHEJOJPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10O5S/c1-2-20-15(19)10-6-8-12(17)7-4-3-5-9(16)11(7)13(18)14(8)21-10/h3-6,16H,2H2,1H3.
What are the key properties of ethyl 8-hydroxy-4,9-dioxobenzo[f][1]benzothiole-2-carboxylate?
ethyl 8-hydroxy-4,9-dioxobenzo[f][1]benzothiole-2-carboxylate has a molecular weight of 302.31 g/mol, XLogP of 2.41, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-hydroxy-4,9-dioxobenzo[f][1]benzothiole-2-carboxylate is sourced from PubChem (CID 118707763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).