dimethyl 3-oxo-1-benzothiophene-2,2-dicarboxylate

C12H10O5S — CID 2325684

IUPACdimethyl 3-oxo-1-benzothiophene-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)Sc2ccccc2C1=O
InChIInChI=1S/C12H10O5S/c1-16-10(14)12(11(15)17-2)9(13)7-5-3-4-6-8(7)18-12/h3-6H,1-2H3
InChIKeyGMOQNVWEHRELHN-UHFFFAOYSA-N
MW266.27 g/mol
LogP1.06
Rot. Bonds2

About dimethyl 3-oxo-1-benzothiophene-2,2-dicarboxylate

dimethyl 3-oxo-1-benzothiophene-2,2-dicarboxylate (PubChem CID 2325684) has the molecular formula C12H10O5S and a molecular weight of 266.27 g/mol. Its IUPAC name is dimethyl 3-oxo-1-benzothiophene-2,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-oxo-1-benzothiophene-2,2-dicarboxylate
PubChem CID2325684
Molecular FormulaC12H10O5S
Molecular Weight266.27 g/mol
Exact Mass266.02
IUPAC Namedimethyl 3-oxo-1-benzothiophene-2,2-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)Sc2ccccc2C1=O
InChIInChI=1S/C12H10O5S/c1-16-10(14)12(11(15)17-2)9(13)7-5-3-4-6-8(7)18-12/h3-6H,1-2H3
InChIKeyGMOQNVWEHRELHN-UHFFFAOYSA-N
XLogP1.06
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.27
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 3-oxo-1-benzothiophene-2,2-dicarboxylate?
The IUPAC name of dimethyl 3-oxo-1-benzothiophene-2,2-dicarboxylate (CID 2325684) is dimethyl 3-oxo-1-benzothiophene-2,2-dicarboxylate.
What is the SMILES notation for dimethyl 3-oxo-1-benzothiophene-2,2-dicarboxylate?
The canonical SMILES for dimethyl 3-oxo-1-benzothiophene-2,2-dicarboxylate is COC(=O)C1(C(=O)OC)Sc2ccccc2C1=O.
What is the InChIKey of dimethyl 3-oxo-1-benzothiophene-2,2-dicarboxylate?
The InChIKey is GMOQNVWEHRELHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O5S/c1-16-10(14)12(11(15)17-2)9(13)7-5-3-4-6-8(7)18-12/h3-6H,1-2H3.
What are the key properties of dimethyl 3-oxo-1-benzothiophene-2,2-dicarboxylate?
dimethyl 3-oxo-1-benzothiophene-2,2-dicarboxylate has a molecular weight of 266.27 g/mol, XLogP of 1.06, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-oxo-1-benzothiophene-2,2-dicarboxylate is sourced from PubChem (CID 2325684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).