azane;formyl thiophene-2-carboxylate

C6H7NO3S — CID 174676100

IUPACazane;formyl thiophene-2-carboxylate
SMILESN.O=COC(=O)c1cccs1
InChIInChI=1S/C6H4O3S.H3N/c7-4-9-6(8)5-2-1-3-10-5;/h1-4H;1H3
InChIKeyOZQZRSFEHLNXCI-UHFFFAOYSA-N
MW173.19 g/mol
LogP1.22
Rot. Bonds2

About azane;formyl thiophene-2-carboxylate

azane;formyl thiophene-2-carboxylate (PubChem CID 174676100) has the molecular formula C6H7NO3S and a molecular weight of 173.19 g/mol. Its IUPAC name is azane;formyl thiophene-2-carboxylate.

Molecular Properties

Compound Nameazane;formyl thiophene-2-carboxylate
PubChem CID174676100
Molecular FormulaC6H7NO3S
Molecular Weight173.19 g/mol
Exact Mass173.01
IUPAC Nameazane;formyl thiophene-2-carboxylate
SMILESN.O=COC(=O)c1cccs1
InChIInChI=1S/C6H4O3S.H3N/c7-4-9-6(8)5-2-1-3-10-5;/h1-4H;1H3
InChIKeyOZQZRSFEHLNXCI-UHFFFAOYSA-N
XLogP1.22
TPSA78.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.19
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

formyl thiophene-2-carboxylate
CID 22645353
formic acid;thiophene-2-carboxamide
CID 118356394
[4-(thiophene-2-carbonyloxy)phenyl] thiophene-2-carboxylate
CID 811680
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 azane;formyl thiophene-2-carboxylate?
The IUPAC name of azane;formyl thiophene-2-carboxylate (CID 174676100) is azane;formyl thiophene-2-carboxylate.
What is the SMILES notation for azane;formyl thiophene-2-carboxylate?
The canonical SMILES for azane;formyl thiophene-2-carboxylate is N.O=COC(=O)c1cccs1.
What is the InChIKey of azane;formyl thiophene-2-carboxylate?
The InChIKey is OZQZRSFEHLNXCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4O3S.H3N/c7-4-9-6(8)5-2-1-3-10-5;/h1-4H;1H3.
What are the key properties of azane;formyl thiophene-2-carboxylate?
azane;formyl thiophene-2-carboxylate has a molecular weight of 173.19 g/mol, XLogP of 1.22, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azane;formyl thiophene-2-carboxylate is sourced from PubChem (CID 174676100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).