ethyl 2-formyl-3,4-dimethylthieno[2,3-b]thiophene-5-carboxylate

C12H12O3S2 — CID 101246792

IUPACethyl 2-formyl-3,4-dimethylthieno[2,3-b]thiophene-5-carboxylate
SMILESCCOC(=O)c1sc2sc(C=O)c(C)c2c1C
InChIInChI=1S/C12H12O3S2/c1-4-15-11(14)10-7(3)9-6(2)8(5-13)16-12(9)17-10/h5H,4H2,1-3H3
InChIKeyHLPWNZOUVBWYMK-UHFFFAOYSA-N
MW268.36 g/mol
LogP3.57
Rot. Bonds3

About ethyl 2-formyl-3,4-dimethylthieno[2,3-b]thiophene-5-carboxylate

ethyl 2-formyl-3,4-dimethylthieno[2,3-b]thiophene-5-carboxylate (PubChem CID 101246792) has the molecular formula C12H12O3S2 and a molecular weight of 268.36 g/mol. Its IUPAC name is ethyl 2-formyl-3,4-dimethylthieno[2,3-b]thiophene-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-formyl-3,4-dimethylthieno[2,3-b]thiophene-5-carboxylate
PubChem CID101246792
Molecular FormulaC12H12O3S2
Molecular Weight268.36 g/mol
Exact Mass268.02
IUPAC Nameethyl 2-formyl-3,4-dimethylthieno[2,3-b]thiophene-5-carboxylate
SMILESCCOC(=O)c1sc2sc(C=O)c(C)c2c1C
InChIInChI=1S/C12H12O3S2/c1-4-15-11(14)10-7(3)9-6(2)8(5-13)16-12(9)17-10/h5H,4H2,1-3H3
InChIKeyHLPWNZOUVBWYMK-UHFFFAOYSA-N
XLogP3.57
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-formyl-3,4-dimethylthieno[2,3-b]thiophene-5-carboxylate?
The IUPAC name of ethyl 2-formyl-3,4-dimethylthieno[2,3-b]thiophene-5-carboxylate (CID 101246792) is ethyl 2-formyl-3,4-dimethylthieno[2,3-b]thiophene-5-carboxylate.
What is the SMILES notation for ethyl 2-formyl-3,4-dimethylthieno[2,3-b]thiophene-5-carboxylate?
The canonical SMILES for ethyl 2-formyl-3,4-dimethylthieno[2,3-b]thiophene-5-carboxylate is CCOC(=O)c1sc2sc(C=O)c(C)c2c1C.
What is the InChIKey of ethyl 2-formyl-3,4-dimethylthieno[2,3-b]thiophene-5-carboxylate?
The InChIKey is HLPWNZOUVBWYMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O3S2/c1-4-15-11(14)10-7(3)9-6(2)8(5-13)16-12(9)17-10/h5H,4H2,1-3H3.
What are the key properties of ethyl 2-formyl-3,4-dimethylthieno[2,3-b]thiophene-5-carboxylate?
ethyl 2-formyl-3,4-dimethylthieno[2,3-b]thiophene-5-carboxylate has a molecular weight of 268.36 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-formyl-3,4-dimethylthieno[2,3-b]thiophene-5-carboxylate is sourced from PubChem (CID 101246792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).