methyl 5-methoxy-4,7-dioxo-1-benzothiophene-2-carboxylate

C11H8O5S — CID 12860274

IUPACmethyl 5-methoxy-4,7-dioxo-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1cc2c(s1)C(=O)C=C(OC)C2=O
InChIInChI=1S/C11H8O5S/c1-15-7-4-6(12)10-5(9(7)13)3-8(17-10)11(14)16-2/h3-4H,1-2H3
InChIKeySZBMYFKRWJOIDA-UHFFFAOYSA-N
MW252.25 g/mol
LogP1.44
Rot. Bonds2

About methyl 5-methoxy-4,7-dioxo-1-benzothiophene-2-carboxylate

methyl 5-methoxy-4,7-dioxo-1-benzothiophene-2-carboxylate (PubChem CID 12860274) has the molecular formula C11H8O5S and a molecular weight of 252.25 g/mol. Its IUPAC name is methyl 5-methoxy-4,7-dioxo-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-methoxy-4,7-dioxo-1-benzothiophene-2-carboxylate
PubChem CID12860274
Molecular FormulaC11H8O5S
Molecular Weight252.25 g/mol
Exact Mass252.01
IUPAC Namemethyl 5-methoxy-4,7-dioxo-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1cc2c(s1)C(=O)C=C(OC)C2=O
InChIInChI=1S/C11H8O5S/c1-15-7-4-6(12)10-5(9(7)13)3-8(17-10)11(14)16-2/h3-4H,1-2H3
InChIKeySZBMYFKRWJOIDA-UHFFFAOYSA-N
XLogP1.44
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.25
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 5-methoxy-4,7-dioxo-1-benzothiophene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 5-methoxy-4,7-dioxo-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 5-methoxy-4,7-dioxo-1-benzothiophene-2-carboxylate (CID 12860274) is methyl 5-methoxy-4,7-dioxo-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 5-methoxy-4,7-dioxo-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 5-methoxy-4,7-dioxo-1-benzothiophene-2-carboxylate is COC(=O)c1cc2c(s1)C(=O)C=C(OC)C2=O.
What is the InChIKey of methyl 5-methoxy-4,7-dioxo-1-benzothiophene-2-carboxylate?
The InChIKey is SZBMYFKRWJOIDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8O5S/c1-15-7-4-6(12)10-5(9(7)13)3-8(17-10)11(14)16-2/h3-4H,1-2H3.
What are the key properties of methyl 5-methoxy-4,7-dioxo-1-benzothiophene-2-carboxylate?
methyl 5-methoxy-4,7-dioxo-1-benzothiophene-2-carboxylate has a molecular weight of 252.25 g/mol, XLogP of 1.44, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methoxy-4,7-dioxo-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 12860274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).