methyl 5-isocyanothiophene-2-carboxylate

C7H5NO2S — CID 21348134

IUPACmethyl 5-isocyanothiophene-2-carboxylate
SMILES[C-]#[N+]c1ccc(C(=O)OC)s1
InChIInChI=1S/C7H5NO2S/c1-8-6-4-3-5(11-6)7(9)10-2/h3-4H,2H3
InChIKeyWQPOQWCOGGTMNY-UHFFFAOYSA-N
MW167.19 g/mol
LogP2.09
Rot. Bonds1

About methyl 5-isocyanothiophene-2-carboxylate

methyl 5-isocyanothiophene-2-carboxylate (PubChem CID 21348134) has the molecular formula C7H5NO2S and a molecular weight of 167.19 g/mol. Its IUPAC name is methyl 5-isocyanothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-isocyanothiophene-2-carboxylate
PubChem CID21348134
Molecular FormulaC7H5NO2S
Molecular Weight167.19 g/mol
Exact Mass167.00
IUPAC Namemethyl 5-isocyanothiophene-2-carboxylate
SMILES[C-]#[N+]c1ccc(C(=O)OC)s1
InChIInChI=1S/C7H5NO2S/c1-8-6-4-3-5(11-6)7(9)10-2/h3-4H,2H3
InChIKeyWQPOQWCOGGTMNY-UHFFFAOYSA-N
XLogP2.09
TPSA30.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.19
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-isocyanothiophene-2-carboxylate?
The IUPAC name of methyl 5-isocyanothiophene-2-carboxylate (CID 21348134) is methyl 5-isocyanothiophene-2-carboxylate.
What is the SMILES notation for methyl 5-isocyanothiophene-2-carboxylate?
The canonical SMILES for methyl 5-isocyanothiophene-2-carboxylate is [C-]#[N+]c1ccc(C(=O)OC)s1.
What is the InChIKey of methyl 5-isocyanothiophene-2-carboxylate?
The InChIKey is WQPOQWCOGGTMNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NO2S/c1-8-6-4-3-5(11-6)7(9)10-2/h3-4H,2H3.
What are the key properties of methyl 5-isocyanothiophene-2-carboxylate?
methyl 5-isocyanothiophene-2-carboxylate has a molecular weight of 167.19 g/mol, XLogP of 2.09, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-isocyanothiophene-2-carboxylate is sourced from PubChem (CID 21348134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).