dimethyl 2-benzothiophene-1,3-dicarboxylate

C12H10O4S — CID 24977408

IUPACdimethyl 2-benzothiophene-1,3-dicarboxylate
SMILESCOC(=O)c1sc(C(=O)OC)c2ccccc12
InChIInChI=1S/C12H10O4S/c1-15-11(13)9-7-5-3-4-6-8(7)10(17-9)12(14)16-2/h3-6H,1-2H3
InChIKeySDFJIQXWJDOEJA-UHFFFAOYSA-N
MW250.27 g/mol
LogP2.47
Rot. Bonds2

About dimethyl 2-benzothiophene-1,3-dicarboxylate

dimethyl 2-benzothiophene-1,3-dicarboxylate (PubChem CID 24977408) has the molecular formula C12H10O4S and a molecular weight of 250.27 g/mol. Its IUPAC name is dimethyl 2-benzothiophene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-benzothiophene-1,3-dicarboxylate
PubChem CID24977408
Molecular FormulaC12H10O4S
Molecular Weight250.27 g/mol
Exact Mass250.03
IUPAC Namedimethyl 2-benzothiophene-1,3-dicarboxylate
SMILESCOC(=O)c1sc(C(=O)OC)c2ccccc12
InChIInChI=1S/C12H10O4S/c1-15-11(13)9-7-5-3-4-6-8(7)10(17-9)12(14)16-2/h3-6H,1-2H3
InChIKeySDFJIQXWJDOEJA-UHFFFAOYSA-N
XLogP2.47
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.27
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-benzothiophene-1,3-dicarboxylate?
The IUPAC name of dimethyl 2-benzothiophene-1,3-dicarboxylate (CID 24977408) is dimethyl 2-benzothiophene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 2-benzothiophene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 2-benzothiophene-1,3-dicarboxylate is COC(=O)c1sc(C(=O)OC)c2ccccc12.
What is the InChIKey of dimethyl 2-benzothiophene-1,3-dicarboxylate?
The InChIKey is SDFJIQXWJDOEJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O4S/c1-15-11(13)9-7-5-3-4-6-8(7)10(17-9)12(14)16-2/h3-6H,1-2H3.
What are the key properties of dimethyl 2-benzothiophene-1,3-dicarboxylate?
dimethyl 2-benzothiophene-1,3-dicarboxylate has a molecular weight of 250.27 g/mol, XLogP of 2.47, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-benzothiophene-1,3-dicarboxylate is sourced from PubChem (CID 24977408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).