methyl 2-formylthieno[2,3-b]thiophene-5-carboxylate

C9H6O3S2 — CID 133057381

IUPACmethyl 2-formylthieno[2,3-b]thiophene-5-carboxylate
SMILESCOC(=O)c1cc2cc(C=O)sc2s1
InChIInChI=1S/C9H6O3S2/c1-12-8(11)7-3-5-2-6(4-10)13-9(5)14-7/h2-4H,1H3
InChIKeySEFQAJRTEAPXKV-UHFFFAOYSA-N
MW226.28 g/mol
LogP2.56
Rot. Bonds2

About methyl 2-formylthieno[2,3-b]thiophene-5-carboxylate

methyl 2-formylthieno[2,3-b]thiophene-5-carboxylate (PubChem CID 133057381) has the molecular formula C9H6O3S2 and a molecular weight of 226.28 g/mol. Its IUPAC name is methyl 2-formylthieno[2,3-b]thiophene-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-formylthieno[2,3-b]thiophene-5-carboxylate
PubChem CID133057381
Molecular FormulaC9H6O3S2
Molecular Weight226.28 g/mol
Exact Mass225.98
IUPAC Namemethyl 2-formylthieno[2,3-b]thiophene-5-carboxylate
SMILESCOC(=O)c1cc2cc(C=O)sc2s1
InChIInChI=1S/C9H6O3S2/c1-12-8(11)7-3-5-2-6(4-10)13-9(5)14-7/h2-4H,1H3
InChIKeySEFQAJRTEAPXKV-UHFFFAOYSA-N
XLogP2.56
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 52.56
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 methyl 2-formylthieno[2,3-b]thiophene-5-carboxylate?
The IUPAC name of methyl 2-formylthieno[2,3-b]thiophene-5-carboxylate (CID 133057381) is methyl 2-formylthieno[2,3-b]thiophene-5-carboxylate.
What is the SMILES notation for methyl 2-formylthieno[2,3-b]thiophene-5-carboxylate?
The canonical SMILES for methyl 2-formylthieno[2,3-b]thiophene-5-carboxylate is COC(=O)c1cc2cc(C=O)sc2s1.
What is the InChIKey of methyl 2-formylthieno[2,3-b]thiophene-5-carboxylate?
The InChIKey is SEFQAJRTEAPXKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6O3S2/c1-12-8(11)7-3-5-2-6(4-10)13-9(5)14-7/h2-4H,1H3.
What are the key properties of methyl 2-formylthieno[2,3-b]thiophene-5-carboxylate?
methyl 2-formylthieno[2,3-b]thiophene-5-carboxylate has a molecular weight of 226.28 g/mol, XLogP of 2.56, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-formylthieno[2,3-b]thiophene-5-carboxylate is sourced from PubChem (CID 133057381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).