methyl 3-(2-cyanoethenyl)thiophene-2-carboxylate

C9H7NO2S — CID 169483324

IUPACmethyl 3-(2-cyanoethenyl)thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1C=CC#N
InChIInChI=1S/C9H7NO2S/c1-12-9(11)8-7(3-2-5-10)4-6-13-8/h2-4,6H,1H3
InChIKeyZWPSFABZPWBEJP-UHFFFAOYSA-N
MW193.23 g/mol
LogP2.07
Rot. Bonds2

About methyl 3-(2-cyanoethenyl)thiophene-2-carboxylate

methyl 3-(2-cyanoethenyl)thiophene-2-carboxylate (PubChem CID 169483324) has the molecular formula C9H7NO2S and a molecular weight of 193.23 g/mol. Its IUPAC name is methyl 3-(2-cyanoethenyl)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(2-cyanoethenyl)thiophene-2-carboxylate
PubChem CID169483324
Molecular FormulaC9H7NO2S
Molecular Weight193.23 g/mol
Exact Mass193.02
IUPAC Namemethyl 3-(2-cyanoethenyl)thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1C=CC#N
InChIInChI=1S/C9H7NO2S/c1-12-9(11)8-7(3-2-5-10)4-6-13-8/h2-4,6H,1H3
InChIKeyZWPSFABZPWBEJP-UHFFFAOYSA-N
XLogP2.07
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.23
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(4-methoxy-4-oxobut-1-enyl)thiophene-2-carboxylate
CID 170500725
methyl 3-hex-1-enylthiophene-2-carboxylate
CID 141160515
methyl 3-(3-acetylsulfanylprop-1-enyl)thiophene-2-carboxylate
CID 169457038
methyl 3-[2-(3-aminophenyl)ethenyl]thiophene-2-carboxylate
CID 54321718
methyl 3-(4-acetylsulfanylbut-1-enyl)thiophene-2-carboxylate
CID 170479944
methyl 4-(2-cyanoethenyl)-3-hydroxybenzoate
CID 163217030
methyl 4,5-dichloro-2-(2-cyanoethenyl)benzoate
CID 91427582
methyl 3-[2-(2-methoxycarbonylthiophen-3-yl)hydrazinyl]thiophene-2-carboxylate
CID 125484069
2-methoxycarbonylthiophene-3-diazonium
CID 2780248
methyl 3-(2,3-dicyanoprop-1-enylamino)thiophene-2-carboxylate
CID 90146283
methyl 3-(hydroxyamino)thiophene-2-carboxylate
CID 90258603
methyl 3-(methylamino)thiophene-2-carboxylate
CID 19005896

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-cyanoethenyl)thiophene-2-carboxylate?
The IUPAC name of methyl 3-(2-cyanoethenyl)thiophene-2-carboxylate (CID 169483324) is methyl 3-(2-cyanoethenyl)thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-(2-cyanoethenyl)thiophene-2-carboxylate?
The canonical SMILES for methyl 3-(2-cyanoethenyl)thiophene-2-carboxylate is COC(=O)c1sccc1C=CC#N.
What is the InChIKey of methyl 3-(2-cyanoethenyl)thiophene-2-carboxylate?
The InChIKey is ZWPSFABZPWBEJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO2S/c1-12-9(11)8-7(3-2-5-10)4-6-13-8/h2-4,6H,1H3.
What are the key properties of methyl 3-(2-cyanoethenyl)thiophene-2-carboxylate?
methyl 3-(2-cyanoethenyl)thiophene-2-carboxylate has a molecular weight of 193.23 g/mol, XLogP of 2.07, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-cyanoethenyl)thiophene-2-carboxylate is sourced from PubChem (CID 169483324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).