ethyl 4,5-diformylthiophene-2-carboxylate

C9H8O4S — CID 122375809

IUPACethyl 4,5-diformylthiophene-2-carboxylate
SMILESCCOC(=O)c1cc(C=O)c(C=O)s1
InChIInChI=1S/C9H8O4S/c1-2-13-9(12)7-3-6(4-10)8(5-11)14-7/h3-5H,2H2,1H3
InChIKeyLDHMIUSYBLCRHR-UHFFFAOYSA-N
MW212.23 g/mol
LogP1.55
Rot. Bonds4

About ethyl 4,5-diformylthiophene-2-carboxylate

ethyl 4,5-diformylthiophene-2-carboxylate (PubChem CID 122375809) has the molecular formula C9H8O4S and a molecular weight of 212.23 g/mol. Its IUPAC name is ethyl 4,5-diformylthiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 4,5-diformylthiophene-2-carboxylate
PubChem CID122375809
Molecular FormulaC9H8O4S
Molecular Weight212.23 g/mol
Exact Mass212.01
IUPAC Nameethyl 4,5-diformylthiophene-2-carboxylate
SMILESCCOC(=O)c1cc(C=O)c(C=O)s1
InChIInChI=1S/C9H8O4S/c1-2-13-9(12)7-3-6(4-10)8(5-11)14-7/h3-5H,2H2,1H3
InChIKeyLDHMIUSYBLCRHR-UHFFFAOYSA-N
XLogP1.55
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.23
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

diethyl thieno[2,3-b]thiophene-2,5-dicarboxylate
CID 11033401
ethyl 5-bromo-3-formylthiophene-2-carboxylate
CID 167407697
ethyl 5-(4-hydroxybut-1-enyl)-4-methylthiophene-2-carboxylate
CID 72618959
diethyl 3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4,10-dicarboxylate
CID 11290764
ethyl 4-amino-5-methylthiophene-2-carboxylate
CID 61310193
ethyl 4-hydroxy-5-methylthiophene-2-carboxylate
CID 588232
diethyl thieno[3,2-e][1]benzothiole-2,7-dicarboxylate
CID 171984196
diethyl 5-aminothiophene-2,4-dicarboxylate
CID 4082907
ethyl 5,6,7-trimethyl-1-benzothiophene-2-carboxylate
CID 158313823
ethyl 5-formyl-3-methylthiophene-2-carboxylate
CID 165454196
ethyl 5-formyl-2,4-bis(trifluoromethyl)benzoate
CID 134638706
2,5-bis(ethoxycarbonyl)thiophene-3-sulfonic acid
CID 139663947

Frequently Asked Questions

What is the IUPAC name of ethyl 4,5-diformylthiophene-2-carboxylate?
The IUPAC name of ethyl 4,5-diformylthiophene-2-carboxylate (CID 122375809) is ethyl 4,5-diformylthiophene-2-carboxylate.
What is the SMILES notation for ethyl 4,5-diformylthiophene-2-carboxylate?
The canonical SMILES for ethyl 4,5-diformylthiophene-2-carboxylate is CCOC(=O)c1cc(C=O)c(C=O)s1.
What is the InChIKey of ethyl 4,5-diformylthiophene-2-carboxylate?
The InChIKey is LDHMIUSYBLCRHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O4S/c1-2-13-9(12)7-3-6(4-10)8(5-11)14-7/h3-5H,2H2,1H3.
What are the key properties of ethyl 4,5-diformylthiophene-2-carboxylate?
ethyl 4,5-diformylthiophene-2-carboxylate has a molecular weight of 212.23 g/mol, XLogP of 1.55, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,5-diformylthiophene-2-carboxylate is sourced from PubChem (CID 122375809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).