formyl thiophene-2-carboxylate

C6H4O3S — CID 22645353

IUPACformyl thiophene-2-carboxylate
SMILESO=COC(=O)c1cccs1
InChIInChI=1S/C6H4O3S/c7-4-9-6(8)5-2-1-3-10-5/h1-4H
InChIKeyXNGSMAIKRRGMSK-UHFFFAOYSA-N
MW156.16 g/mol
LogP1.06
Rot. Bonds2

About formyl thiophene-2-carboxylate

formyl thiophene-2-carboxylate (PubChem CID 22645353) has the molecular formula C6H4O3S and a molecular weight of 156.16 g/mol. Its IUPAC name is formyl thiophene-2-carboxylate.

Molecular Properties

Compound Nameformyl thiophene-2-carboxylate
PubChem CID22645353
Molecular FormulaC6H4O3S
Molecular Weight156.16 g/mol
Exact Mass155.99
IUPAC Nameformyl thiophene-2-carboxylate
SMILESO=COC(=O)c1cccs1
InChIInChI=1S/C6H4O3S/c7-4-9-6(8)5-2-1-3-10-5/h1-4H
InChIKeyXNGSMAIKRRGMSK-UHFFFAOYSA-N
XLogP1.06
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.16
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

azane;formyl thiophene-2-carboxylate
CID 174676100
[4-(thiophene-2-carbonyloxy)phenyl] thiophene-2-carboxylate
CID 811680
formic acid;thiophene-2-carboxamide
CID 118356394
2-oxo-2-thiophen-2-ylacetaldehyde
CID 5272214
aminomethyl thiophene-2-carboxylate
CID 142796710
CID 172994739
CID 172994739
sodium thiophene-2-carboxylate
CID 23672340
N-formylthiophene-2-carboxamide
CID 2771336
(E)-3-chloro-3-thiophen-2-ylprop-2-enal
CID 79002205
benzoyl thiophene-2-carboxylate
CID 174319053
4-oxo-3-thiophen-2-ylpent-2-enal
CID 174361029
S-hydroxy thiophene-2-carbothioate
CID 134893534

Frequently Asked Questions

What is the IUPAC name of formyl thiophene-2-carboxylate?
The IUPAC name of formyl thiophene-2-carboxylate (CID 22645353) is formyl thiophene-2-carboxylate.
What is the SMILES notation for formyl thiophene-2-carboxylate?
The canonical SMILES for formyl thiophene-2-carboxylate is O=COC(=O)c1cccs1.
What is the InChIKey of formyl thiophene-2-carboxylate?
The InChIKey is XNGSMAIKRRGMSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4O3S/c7-4-9-6(8)5-2-1-3-10-5/h1-4H.
What are the key properties of formyl thiophene-2-carboxylate?
formyl thiophene-2-carboxylate has a molecular weight of 156.16 g/mol, XLogP of 1.06, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for formyl thiophene-2-carboxylate is sourced from PubChem (CID 22645353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).