ethyl 5-formyl-3-methylthiophene-2-carboxylate

C9H10O3S — CID 165454196

IUPACethyl 5-formyl-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(C=O)cc1C
InChIInChI=1S/C9H10O3S/c1-3-12-9(11)8-6(2)4-7(5-10)13-8/h4-5H,3H2,1-2H3
InChIKeyUUPYJZNIJOFDKM-UHFFFAOYSA-N
MW198.24 g/mol
LogP2.05
Rot. Bonds3

About ethyl 5-formyl-3-methylthiophene-2-carboxylate

ethyl 5-formyl-3-methylthiophene-2-carboxylate (PubChem CID 165454196) has the molecular formula C9H10O3S and a molecular weight of 198.24 g/mol. Its IUPAC name is ethyl 5-formyl-3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-formyl-3-methylthiophene-2-carboxylate
PubChem CID165454196
Molecular FormulaC9H10O3S
Molecular Weight198.24 g/mol
Exact Mass198.04
IUPAC Nameethyl 5-formyl-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(C=O)cc1C
InChIInChI=1S/C9H10O3S/c1-3-12-9(11)8-6(2)4-7(5-10)13-8/h4-5H,3H2,1-2H3
InChIKeyUUPYJZNIJOFDKM-UHFFFAOYSA-N
XLogP2.05
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.24
LogP ≤ 52.05
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 3-(2,2-difluoropropyl)-5-formylthiophene-2-carboxylate
CID 165449581
ethyl 5-bromo-3-formylthiophene-2-carboxylate
CID 167407697
ethyl 2-acetamido-5-formylthiophene-3-carboxylate
CID 143287223
ethyl 5-(methoxycarbonylamino)-3-methylthiophene-2-carboxylate
CID 43623989
ethyl 5-[[2-(2-ethoxy-2-oxoethyl)sulfanylacetyl]amino]-3-methylthiophene-2-carboxylate
CID 24569681
ethyl 5-(ethylsulfonylamino)-3-methylthiophene-2-carboxylate
CID 43406404
ethyl 5-(hexanoylamino)-3-methylthiophene-2-carboxylate
CID 43403931
ethyl 5-[[2-[2-[(5-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethoxy]acetyl]amino]-3-methylthiophene-2-carboxylate
CID 16832326
diethyl 3,4-bis[(2,4,6-trimethylbenzoyl)oxy]thiophene-2,5-dicarboxylate
CID 4915846
ethyl 5-[(2-ethoxyacetyl)amino]-3-methylthiophene-2-carboxylate
CID 43422858
ethyl 5-(azepane-1-carbonylamino)-3-methylthiophene-2-carboxylate
CID 78990945
ethyl 3-formyl-4-methyl-1-benzothiophene-2-carboxylate
CID 155577537

Frequently Asked Questions

What is the IUPAC name of ethyl 5-formyl-3-methylthiophene-2-carboxylate?
The IUPAC name of ethyl 5-formyl-3-methylthiophene-2-carboxylate (CID 165454196) is ethyl 5-formyl-3-methylthiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-formyl-3-methylthiophene-2-carboxylate?
The canonical SMILES for ethyl 5-formyl-3-methylthiophene-2-carboxylate is CCOC(=O)c1sc(C=O)cc1C.
What is the InChIKey of ethyl 5-formyl-3-methylthiophene-2-carboxylate?
The InChIKey is UUPYJZNIJOFDKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O3S/c1-3-12-9(11)8-6(2)4-7(5-10)13-8/h4-5H,3H2,1-2H3.
What are the key properties of ethyl 5-formyl-3-methylthiophene-2-carboxylate?
ethyl 5-formyl-3-methylthiophene-2-carboxylate has a molecular weight of 198.24 g/mol, XLogP of 2.05, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-formyl-3-methylthiophene-2-carboxylate is sourced from PubChem (CID 165454196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).