tert-butyl 2-formylthieno[2,3-b]thiophene-5-carboxylate

C12H12O3S2 — CID 133063764

IUPACtert-butyl 2-formylthieno[2,3-b]thiophene-5-carboxylate
SMILESCC(C)(C)OC(=O)c1cc2cc(C=O)sc2s1
InChIInChI=1S/C12H12O3S2/c1-12(2,3)15-10(14)9-5-7-4-8(6-13)16-11(7)17-9/h4-6H,1-3H3
InChIKeyYPNOIJLWOSBLRE-UHFFFAOYSA-N
MW268.36 g/mol
LogP3.73
Rot. Bonds2

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

tert-butyl 2-formylthieno[2,3-b]thiophene-5-carboxylate (PubChem CID 133063764) has the molecular formula C12H12O3S2 and a molecular weight of 268.36 g/mol. Its IUPAC name is tert-butyl 2-formylthieno[2,3-b]thiophene-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-formylthieno[2,3-b]thiophene-5-carboxylate
PubChem CID133063764
Molecular FormulaC12H12O3S2
Molecular Weight268.36 g/mol
Exact Mass268.02
IUPAC Nametert-butyl 2-formylthieno[2,3-b]thiophene-5-carboxylate
SMILESCC(C)(C)OC(=O)c1cc2cc(C=O)sc2s1
InChIInChI=1S/C12H12O3S2/c1-12(2,3)15-10(14)9-5-7-4-8(6-13)16-11(7)17-9/h4-6H,1-3H3
InChIKeyYPNOIJLWOSBLRE-UHFFFAOYSA-N
XLogP3.73
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 53.73
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

tert-butyl 2-carbamoylthieno[2,3-b]thiophene-5-carboxylate
CID 133062598
tert-butyl 5-formylthiophene-2-carboxylate
CID 21473735
tert-butyl 5-formyl-1-benzothiophene-2-carboxylate
CID 168980989
diethyl thieno[2,3-b]thiophene-2,5-dicarboxylate
CID 11033401
tert-butyl 3-hydroxythieno[2,3-b]thiophene-5-carboxylate
CID 133061132
tert-butyl 4-bromo-5-chlorothiophene-2-carboxylate
CID 119081516
3-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]thiophene-2-carboxylic acid
CID 150499338
tert-butyl 5-chloro-6-methoxy-1-benzothiophene-2-carboxylate
CID 134395742
tert-butyl 5-(3-oxopropyl)thiophene-2-carboxylate
CID 54099193
tert-butyl 4-fluoro-2-(5-formylthiophen-2-yl)benzoate
CID 172650935
propan-2-yl 2-carbamoylthieno[2,3-b]thiophene-5-carboxylate
CID 133059840
tert-butyl 3-amino-1-hydroxythieno[3,2-d]pyrazole-5-carboxylate
CID 143086314

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-formylthieno[2,3-b]thiophene-5-carboxylate?
The IUPAC name of tert-butyl 2-formylthieno[2,3-b]thiophene-5-carboxylate (CID 133063764) is tert-butyl 2-formylthieno[2,3-b]thiophene-5-carboxylate.
What is the SMILES notation for tert-butyl 2-formylthieno[2,3-b]thiophene-5-carboxylate?
The canonical SMILES for tert-butyl 2-formylthieno[2,3-b]thiophene-5-carboxylate is CC(C)(C)OC(=O)c1cc2cc(C=O)sc2s1.
What is the InChIKey of tert-butyl 2-formylthieno[2,3-b]thiophene-5-carboxylate?
The InChIKey is YPNOIJLWOSBLRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O3S2/c1-12(2,3)15-10(14)9-5-7-4-8(6-13)16-11(7)17-9/h4-6H,1-3H3.
What are the key properties of tert-butyl 2-formylthieno[2,3-b]thiophene-5-carboxylate?
tert-butyl 2-formylthieno[2,3-b]thiophene-5-carboxylate has a molecular weight of 268.36 g/mol, XLogP of 3.73, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-formylthieno[2,3-b]thiophene-5-carboxylate is sourced from PubChem (CID 133063764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).