ethyl 6-oxo-3,4,5,7-tetrahydro-2H-1-benzothiophene-3-carboxylate

C11H14O3S — CID 177018556

IUPACethyl 6-oxo-3,4,5,7-tetrahydro-2H-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)C1CSC2=C1CCC(=O)C2
InChIInChI=1S/C11H14O3S/c1-2-14-11(13)9-6-15-10-5-7(12)3-4-8(9)10/h9H,2-6H2,1H3
InChIKeyLHLPMJJQQBCLDH-UHFFFAOYSA-N
MW226.30 g/mol
LogP1.92
Rot. Bonds2

About ethyl 6-oxo-3,4,5,7-tetrahydro-2H-1-benzothiophene-3-carboxylate

ethyl 6-oxo-3,4,5,7-tetrahydro-2H-1-benzothiophene-3-carboxylate (PubChem CID 177018556) has the molecular formula C11H14O3S and a molecular weight of 226.30 g/mol. Its IUPAC name is ethyl 6-oxo-3,4,5,7-tetrahydro-2H-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-oxo-3,4,5,7-tetrahydro-2H-1-benzothiophene-3-carboxylate
PubChem CID177018556
Molecular FormulaC11H14O3S
Molecular Weight226.30 g/mol
Exact Mass226.07
IUPAC Nameethyl 6-oxo-3,4,5,7-tetrahydro-2H-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)C1CSC2=C1CCC(=O)C2
InChIInChI=1S/C11H14O3S/c1-2-14-11(13)9-6-15-10-5-7(12)3-4-8(9)10/h9H,2-6H2,1H3
InChIKeyLHLPMJJQQBCLDH-UHFFFAOYSA-N
XLogP1.92
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-oxo-3,4,5,7-tetrahydro-2H-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 6-oxo-3,4,5,7-tetrahydro-2H-1-benzothiophene-3-carboxylate (CID 177018556) is ethyl 6-oxo-3,4,5,7-tetrahydro-2H-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 6-oxo-3,4,5,7-tetrahydro-2H-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 6-oxo-3,4,5,7-tetrahydro-2H-1-benzothiophene-3-carboxylate is CCOC(=O)C1CSC2=C1CCC(=O)C2.
What is the InChIKey of ethyl 6-oxo-3,4,5,7-tetrahydro-2H-1-benzothiophene-3-carboxylate?
The InChIKey is LHLPMJJQQBCLDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3S/c1-2-14-11(13)9-6-15-10-5-7(12)3-4-8(9)10/h9H,2-6H2,1H3.
What are the key properties of ethyl 6-oxo-3,4,5,7-tetrahydro-2H-1-benzothiophene-3-carboxylate?
ethyl 6-oxo-3,4,5,7-tetrahydro-2H-1-benzothiophene-3-carboxylate has a molecular weight of 226.30 g/mol, XLogP of 1.92, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-oxo-3,4,5,7-tetrahydro-2H-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 177018556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).