2-formylthiophene-3-carboxylate

C6H3O3S- — CID 40659665

IUPAC2-formylthiophene-3-carboxylate
SMILESO=Cc1sccc1C(=O)[O-]
InChIInChI=1S/C6H4O3S/c7-3-5-4(6(8)9)1-2-10-5/h1-3H,(H,8,9)/p-1
InChIKeyIZHLGRWNUWACRX-UHFFFAOYSA-M
MW155.15 g/mol
LogP-0.08
Rot. Bonds2

About 2-formylthiophene-3-carboxylate

2-formylthiophene-3-carboxylate (PubChem CID 40659665) has the molecular formula C6H3O3S- and a molecular weight of 155.15 g/mol. Its IUPAC name is 2-formylthiophene-3-carboxylate.

Molecular Properties

Compound Name2-formylthiophene-3-carboxylate
PubChem CID40659665
Molecular FormulaC6H3O3S-
Molecular Weight155.15 g/mol
Exact Mass154.98
IUPAC Name2-formylthiophene-3-carboxylate
SMILESO=Cc1sccc1C(=O)[O-]
InChIInChI=1S/C6H4O3S/c7-3-5-4(6(8)9)1-2-10-5/h1-3H,(H,8,9)/p-1
InChIKeyIZHLGRWNUWACRX-UHFFFAOYSA-M
XLogP-0.08
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.15
LogP ≤ 5-0.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(1-fluoroethenyl)thiophene-2-carbaldehyde
CID 87622588
3-[(E)-2-methylbut-2-enoyl]thiophene-2-carbaldehyde
CID 173077000
thiophene-2,3-dicarboxylate
CID 7349646
3-(2-formylthiophen-3-yl)thiophene-2-carbaldehyde
CID 818840
3-[(Z)-2-methyl-3-oxo-1,3-diphenylprop-1-enyl]thiophene-2-carbaldehyde
CID 141321570
3-[(1S)-1-hydroxyethyl]thiophene-2-carbaldehyde
CID 45083877
2-phenylthiophene-3-carboxylate
CID 6949770
2-methylsulfanylthiophene-3-carboxylate
CID 7021894
3-(2-formylthiophen-3-yl)propanoic acid
CID 20613593
3-(2-hydroxyphenyl)thiophene-2-carbaldehyde
CID 121218693
(2-formylthiophen-3-yl)methyl carbamate
CID 20613575
4-(2-formylthiophen-3-yl)benzoic acid
CID 165475913

Frequently Asked Questions

What is the IUPAC name of 2-formylthiophene-3-carboxylate?
The IUPAC name of 2-formylthiophene-3-carboxylate (CID 40659665) is 2-formylthiophene-3-carboxylate.
What is the SMILES notation for 2-formylthiophene-3-carboxylate?
The canonical SMILES for 2-formylthiophene-3-carboxylate is O=Cc1sccc1C(=O)[O-].
What is the InChIKey of 2-formylthiophene-3-carboxylate?
The InChIKey is IZHLGRWNUWACRX-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H4O3S/c7-3-5-4(6(8)9)1-2-10-5/h1-3H,(H,8,9)/p-1.
What are the key properties of 2-formylthiophene-3-carboxylate?
2-formylthiophene-3-carboxylate has a molecular weight of 155.15 g/mol, XLogP of -0.08, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-formylthiophene-3-carboxylate is sourced from PubChem (CID 40659665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).