ethyl 3-methyl-7-oxo-4H-1-benzothiophene-6-carboxylate

C12H12O3S — CID 58056188

IUPACethyl 3-methyl-7-oxo-4H-1-benzothiophene-6-carboxylate
SMILESCCOC(=O)C1=CCc2c(C)csc2C1=O
InChIInChI=1S/C12H12O3S/c1-3-15-12(14)9-5-4-8-7(2)6-16-11(8)10(9)13/h5-6H,3-4H2,1-2H3
InChIKeyZPTFLRRTNTUXKI-UHFFFAOYSA-N
MW236.29 g/mol
LogP2.28
Rot. Bonds2

About ethyl 3-methyl-7-oxo-4H-1-benzothiophene-6-carboxylate

ethyl 3-methyl-7-oxo-4H-1-benzothiophene-6-carboxylate (PubChem CID 58056188) has the molecular formula C12H12O3S and a molecular weight of 236.29 g/mol. Its IUPAC name is ethyl 3-methyl-7-oxo-4H-1-benzothiophene-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-methyl-7-oxo-4H-1-benzothiophene-6-carboxylate
PubChem CID58056188
Molecular FormulaC12H12O3S
Molecular Weight236.29 g/mol
Exact Mass236.05
IUPAC Nameethyl 3-methyl-7-oxo-4H-1-benzothiophene-6-carboxylate
SMILESCCOC(=O)C1=CCc2c(C)csc2C1=O
InChIInChI=1S/C12H12O3S/c1-3-15-12(14)9-5-4-8-7(2)6-16-11(8)10(9)13/h5-6H,3-4H2,1-2H3
InChIKeyZPTFLRRTNTUXKI-UHFFFAOYSA-N
XLogP2.28
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-7-oxo-4H-1-benzothiophene-6-carboxylate?
The IUPAC name of ethyl 3-methyl-7-oxo-4H-1-benzothiophene-6-carboxylate (CID 58056188) is ethyl 3-methyl-7-oxo-4H-1-benzothiophene-6-carboxylate.
What is the SMILES notation for ethyl 3-methyl-7-oxo-4H-1-benzothiophene-6-carboxylate?
The canonical SMILES for ethyl 3-methyl-7-oxo-4H-1-benzothiophene-6-carboxylate is CCOC(=O)C1=CCc2c(C)csc2C1=O.
What is the InChIKey of ethyl 3-methyl-7-oxo-4H-1-benzothiophene-6-carboxylate?
The InChIKey is ZPTFLRRTNTUXKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O3S/c1-3-15-12(14)9-5-4-8-7(2)6-16-11(8)10(9)13/h5-6H,3-4H2,1-2H3.
What are the key properties of ethyl 3-methyl-7-oxo-4H-1-benzothiophene-6-carboxylate?
ethyl 3-methyl-7-oxo-4H-1-benzothiophene-6-carboxylate has a molecular weight of 236.29 g/mol, XLogP of 2.28, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-7-oxo-4H-1-benzothiophene-6-carboxylate is sourced from PubChem (CID 58056188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).