ethyl 3-methyl-4-oxo-5H-1-benzothiophene-7-carboxylate

C12H12O3S — CID 58200372

IUPACethyl 3-methyl-4-oxo-5H-1-benzothiophene-7-carboxylate
SMILESCCOC(=O)C1=CCC(=O)c2c(C)csc21
InChIInChI=1S/C12H12O3S/c1-3-15-12(14)8-4-5-9(13)10-7(2)6-16-11(8)10/h4,6H,3,5H2,1-2H3
InChIKeyFCZITZIXKHDYBS-UHFFFAOYSA-N
MW236.29 g/mol
LogP2.59
Rot. Bonds2

About ethyl 3-methyl-4-oxo-5H-1-benzothiophene-7-carboxylate

ethyl 3-methyl-4-oxo-5H-1-benzothiophene-7-carboxylate (PubChem CID 58200372) has the molecular formula C12H12O3S and a molecular weight of 236.29 g/mol. Its IUPAC name is ethyl 3-methyl-4-oxo-5H-1-benzothiophene-7-carboxylate.

Molecular Properties

Compound Nameethyl 3-methyl-4-oxo-5H-1-benzothiophene-7-carboxylate
PubChem CID58200372
Molecular FormulaC12H12O3S
Molecular Weight236.29 g/mol
Exact Mass236.05
IUPAC Nameethyl 3-methyl-4-oxo-5H-1-benzothiophene-7-carboxylate
SMILESCCOC(=O)C1=CCC(=O)c2c(C)csc21
InChIInChI=1S/C12H12O3S/c1-3-15-12(14)8-4-5-9(13)10-7(2)6-16-11(8)10/h4,6H,3,5H2,1-2H3
InChIKeyFCZITZIXKHDYBS-UHFFFAOYSA-N
XLogP2.59
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 ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-4-oxo-5H-1-benzothiophene-7-carboxylate?
The IUPAC name of ethyl 3-methyl-4-oxo-5H-1-benzothiophene-7-carboxylate (CID 58200372) is ethyl 3-methyl-4-oxo-5H-1-benzothiophene-7-carboxylate.
What is the SMILES notation for ethyl 3-methyl-4-oxo-5H-1-benzothiophene-7-carboxylate?
The canonical SMILES for ethyl 3-methyl-4-oxo-5H-1-benzothiophene-7-carboxylate is CCOC(=O)C1=CCC(=O)c2c(C)csc21.
What is the InChIKey of ethyl 3-methyl-4-oxo-5H-1-benzothiophene-7-carboxylate?
The InChIKey is FCZITZIXKHDYBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O3S/c1-3-15-12(14)8-4-5-9(13)10-7(2)6-16-11(8)10/h4,6H,3,5H2,1-2H3.
What are the key properties of ethyl 3-methyl-4-oxo-5H-1-benzothiophene-7-carboxylate?
ethyl 3-methyl-4-oxo-5H-1-benzothiophene-7-carboxylate has a molecular weight of 236.29 g/mol, XLogP of 2.59, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-4-oxo-5H-1-benzothiophene-7-carboxylate is sourced from PubChem (CID 58200372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).