2-O-ethyl 5-O-methyl 1-benzothiophene-2,5-dicarboxylate

C13H12O4S — CID 45104231

IUPAC2-O-ethyl 5-O-methyl 1-benzothiophene-2,5-dicarboxylate
SMILESCCOC(=O)c1cc2cc(C(=O)OC)ccc2s1
InChIInChI=1S/C13H12O4S/c1-3-17-13(15)11-7-9-6-8(12(14)16-2)4-5-10(9)18-11/h4-7H,3H2,1-2H3
InChIKeyQKAXVUHMSRWDEO-UHFFFAOYSA-N
MW264.30 g/mol
LogP2.86
Rot. Bonds3

About 2-O-ethyl 5-O-methyl 1-benzothiophene-2,5-dicarboxylate

2-O-ethyl 5-O-methyl 1-benzothiophene-2,5-dicarboxylate (PubChem CID 45104231) has the molecular formula C13H12O4S and a molecular weight of 264.30 g/mol. Its IUPAC name is 2-O-ethyl 5-O-methyl 1-benzothiophene-2,5-dicarboxylate.

Molecular Properties

Compound Name2-O-ethyl 5-O-methyl 1-benzothiophene-2,5-dicarboxylate
PubChem CID45104231
Molecular FormulaC13H12O4S
Molecular Weight264.30 g/mol
Exact Mass264.05
IUPAC Name2-O-ethyl 5-O-methyl 1-benzothiophene-2,5-dicarboxylate
SMILESCCOC(=O)c1cc2cc(C(=O)OC)ccc2s1
InChIInChI=1S/C13H12O4S/c1-3-17-13(15)11-7-9-6-8(12(14)16-2)4-5-10(9)18-11/h4-7H,3H2,1-2H3
InChIKeyQKAXVUHMSRWDEO-UHFFFAOYSA-N
XLogP2.86
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.30
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-O-ethyl 5-O-methyl 1-benzothiophene-2,5-dicarboxylate?
The IUPAC name of 2-O-ethyl 5-O-methyl 1-benzothiophene-2,5-dicarboxylate (CID 45104231) is 2-O-ethyl 5-O-methyl 1-benzothiophene-2,5-dicarboxylate.
What is the SMILES notation for 2-O-ethyl 5-O-methyl 1-benzothiophene-2,5-dicarboxylate?
The canonical SMILES for 2-O-ethyl 5-O-methyl 1-benzothiophene-2,5-dicarboxylate is CCOC(=O)c1cc2cc(C(=O)OC)ccc2s1.
What is the InChIKey of 2-O-ethyl 5-O-methyl 1-benzothiophene-2,5-dicarboxylate?
The InChIKey is QKAXVUHMSRWDEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O4S/c1-3-17-13(15)11-7-9-6-8(12(14)16-2)4-5-10(9)18-11/h4-7H,3H2,1-2H3.
What are the key properties of 2-O-ethyl 5-O-methyl 1-benzothiophene-2,5-dicarboxylate?
2-O-ethyl 5-O-methyl 1-benzothiophene-2,5-dicarboxylate has a molecular weight of 264.30 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-ethyl 5-O-methyl 1-benzothiophene-2,5-dicarboxylate is sourced from PubChem (CID 45104231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).