cyanomethyl 4-cyanothiophene-3-carboxylate

C8H4N2O2S — CID 130697738

IUPACcyanomethyl 4-cyanothiophene-3-carboxylate
SMILESN#CCOC(=O)c1cscc1C#N
InChIInChI=1S/C8H4N2O2S/c9-1-2-12-8(11)7-5-13-4-6(7)3-10/h4-5H,2H2
InChIKeyFQSLGWDOGUFLKL-UHFFFAOYSA-N
MW192.20 g/mol
LogP1.30
Rot. Bonds2

About cyanomethyl 4-cyanothiophene-3-carboxylate

cyanomethyl 4-cyanothiophene-3-carboxylate (PubChem CID 130697738) has the molecular formula C8H4N2O2S and a molecular weight of 192.20 g/mol. Its IUPAC name is cyanomethyl 4-cyanothiophene-3-carboxylate.

Molecular Properties

Compound Namecyanomethyl 4-cyanothiophene-3-carboxylate
PubChem CID130697738
Molecular FormulaC8H4N2O2S
Molecular Weight192.20 g/mol
Exact Mass192.00
IUPAC Namecyanomethyl 4-cyanothiophene-3-carboxylate
SMILESN#CCOC(=O)c1cscc1C#N
InChIInChI=1S/C8H4N2O2S/c9-1-2-12-8(11)7-5-13-4-6(7)3-10/h4-5H,2H2
InChIKeyFQSLGWDOGUFLKL-UHFFFAOYSA-N
XLogP1.30
TPSA73.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.20
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

cyanomethyl 4-cyanobenzoate
CID 147259846
cyanomethyl 3-methyl-1,2-thiazole-4-carboxylate
CID 130676104
cyanomethyl naphthalene-1-carboxylate
CID 2477503
cyanomethyl 4-(aminomethyl)benzoate
CID 155382796
cyanomethyl 4-amino-1,2-thiazole-3-carboxylate
CID 130742330
cyanomethyl 4-amino-2-chlorobenzoate
CID 61237944
cyanomethyl 2-fluoropyridine-4-carboxylate
CID 130616489
cyanomethyl 3-amino-2-fluorobenzoate
CID 130591263
cyanomethyl 3-iodopyridine-4-carboxylate
CID 131065086
cyanomethyl 2-amino-3,5-dibromobenzoate
CID 35646034
cyanomethyl 2-bromo-4-fluorobenzoate
CID 146417221
cyanomethyl 2-amino-3,5-dinitrobenzoate
CID 89332932

Frequently Asked Questions

What is the IUPAC name of cyanomethyl 4-cyanothiophene-3-carboxylate?
The IUPAC name of cyanomethyl 4-cyanothiophene-3-carboxylate (CID 130697738) is cyanomethyl 4-cyanothiophene-3-carboxylate.
What is the SMILES notation for cyanomethyl 4-cyanothiophene-3-carboxylate?
The canonical SMILES for cyanomethyl 4-cyanothiophene-3-carboxylate is N#CCOC(=O)c1cscc1C#N.
What is the InChIKey of cyanomethyl 4-cyanothiophene-3-carboxylate?
The InChIKey is FQSLGWDOGUFLKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4N2O2S/c9-1-2-12-8(11)7-5-13-4-6(7)3-10/h4-5H,2H2.
What are the key properties of cyanomethyl 4-cyanothiophene-3-carboxylate?
cyanomethyl 4-cyanothiophene-3-carboxylate has a molecular weight of 192.20 g/mol, XLogP of 1.30, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl 4-cyanothiophene-3-carboxylate is sourced from PubChem (CID 130697738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).