ethyl 3-formyl-4-methyl-1-benzothiophene-2-carboxylate

C13H12O3S — CID 155577537

IUPACethyl 3-formyl-4-methyl-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2cccc(C)c2c1C=O
InChIInChI=1S/C13H12O3S/c1-3-16-13(15)12-9(7-14)11-8(2)5-4-6-10(11)17-12/h4-7H,3H2,1-2H3
InChIKeyFYXQXRRQCMFGTE-UHFFFAOYSA-N
MW248.30 g/mol
LogP3.20
Rot. Bonds3

About ethyl 3-formyl-4-methyl-1-benzothiophene-2-carboxylate

ethyl 3-formyl-4-methyl-1-benzothiophene-2-carboxylate (PubChem CID 155577537) has the molecular formula C13H12O3S and a molecular weight of 248.30 g/mol. Its IUPAC name is ethyl 3-formyl-4-methyl-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-formyl-4-methyl-1-benzothiophene-2-carboxylate
PubChem CID155577537
Molecular FormulaC13H12O3S
Molecular Weight248.30 g/mol
Exact Mass248.05
IUPAC Nameethyl 3-formyl-4-methyl-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2cccc(C)c2c1C=O
InChIInChI=1S/C13H12O3S/c1-3-16-13(15)12-9(7-14)11-8(2)5-4-6-10(11)17-12/h4-7H,3H2,1-2H3
InChIKeyFYXQXRRQCMFGTE-UHFFFAOYSA-N
XLogP3.20
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-methoxy-3-methyl-1-benzothiophene-2-carboxylate
CID 155577564
ethyl 11-methyl-3-thia-11-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-2-carboxylate
CID 15158023
ethyl 5-formyl-3-methylthiophene-2-carboxylate
CID 165454196
ethyl 3-[(2,6-difluorobenzoyl)oxymethyl]-4-fluoro-1-benzothiophene-2-carboxylate
CID 7699515
ethyl 3-(bromomethyl)-4-(trifluoromethyl)-1-benzothiophene-2-carboxylate
CID 155577528
ethyl 3-(bromomethyl)-4-(methoxymethyl)-1-benzothiophene-2-carboxylate
CID 152677428
ethyl 2,6-dimethylbenzoate
CID 520807
ethyl 3-[5-carbamoyl-1-[2-[5-carbamoyl-2-(2-ethoxycarbonyl-4-methyl-1-benzothiophen-3-yl)benzimidazol-1-yl]ethyl]benzimidazol-2-yl]-4-methyl-1-benzothiophene-2-carboxylate
CID 155577502
ethyl 2-formyl-3-propanoylbenzoate
CID 134642892
ethyl 3-[(4-ethylphenyl)sulfamoyl]-4-fluoro-1-benzothiophene-2-carboxylate
CID 20944614
3-ethenyl-2,4-dimethyl-1-benzothiophene
CID 145447214
ethyl 2-formyl-3,4-dimethylbenzoate
CID 171024989

Frequently Asked Questions

What is the IUPAC name of ethyl 3-formyl-4-methyl-1-benzothiophene-2-carboxylate?
The IUPAC name of ethyl 3-formyl-4-methyl-1-benzothiophene-2-carboxylate (CID 155577537) is ethyl 3-formyl-4-methyl-1-benzothiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-formyl-4-methyl-1-benzothiophene-2-carboxylate?
The canonical SMILES for ethyl 3-formyl-4-methyl-1-benzothiophene-2-carboxylate is CCOC(=O)c1sc2cccc(C)c2c1C=O.
What is the InChIKey of ethyl 3-formyl-4-methyl-1-benzothiophene-2-carboxylate?
The InChIKey is FYXQXRRQCMFGTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O3S/c1-3-16-13(15)12-9(7-14)11-8(2)5-4-6-10(11)17-12/h4-7H,3H2,1-2H3.
What are the key properties of ethyl 3-formyl-4-methyl-1-benzothiophene-2-carboxylate?
ethyl 3-formyl-4-methyl-1-benzothiophene-2-carboxylate has a molecular weight of 248.30 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-formyl-4-methyl-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 155577537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).