methyl 3-cyanothiophene-2-carboxylate

C7H5NO2S — CID 2807578

IUPACmethyl 3-cyanothiophene-2-carboxylate
SMILESCOC(=O)c1sccc1C#N
InChIInChI=1S/C7H5NO2S/c1-10-7(9)6-5(4-8)2-3-11-6/h2-3H,1H3
InChIKeyHEKPCTGYSNTUIJ-UHFFFAOYSA-N
MW167.19 g/mol
LogP1.41
Rot. Bonds1

About methyl 3-cyanothiophene-2-carboxylate

methyl 3-cyanothiophene-2-carboxylate (PubChem CID 2807578) has the molecular formula C7H5NO2S and a molecular weight of 167.19 g/mol. Its IUPAC name is methyl 3-cyanothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-cyanothiophene-2-carboxylate
PubChem CID2807578
Molecular FormulaC7H5NO2S
Molecular Weight167.19 g/mol
Exact Mass167.00
IUPAC Namemethyl 3-cyanothiophene-2-carboxylate
SMILESCOC(=O)c1sccc1C#N
InChIInChI=1S/C7H5NO2S/c1-10-7(9)6-5(4-8)2-3-11-6/h2-3H,1H3
InChIKeyHEKPCTGYSNTUIJ-UHFFFAOYSA-N
XLogP1.41
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.19
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-cyanothiophene-2-carboxylate?
The IUPAC name of methyl 3-cyanothiophene-2-carboxylate (CID 2807578) is methyl 3-cyanothiophene-2-carboxylate.
What is the SMILES notation for methyl 3-cyanothiophene-2-carboxylate?
The canonical SMILES for methyl 3-cyanothiophene-2-carboxylate is COC(=O)c1sccc1C#N.
What is the InChIKey of methyl 3-cyanothiophene-2-carboxylate?
The InChIKey is HEKPCTGYSNTUIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NO2S/c1-10-7(9)6-5(4-8)2-3-11-6/h2-3H,1H3.
What are the key properties of methyl 3-cyanothiophene-2-carboxylate?
methyl 3-cyanothiophene-2-carboxylate has a molecular weight of 167.19 g/mol, XLogP of 1.41, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyanothiophene-2-carboxylate is sourced from PubChem (CID 2807578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).