ethyl 4-cyano-5-(furan-2-carbonylamino)-3-methylthiophene-2-carboxylate

C14H12N2O4S — CID 831978

IUPACethyl 4-cyano-5-(furan-2-carbonylamino)-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2ccco2)c(C#N)c1C
InChIInChI=1S/C14H12N2O4S/c1-3-19-14(18)11-8(2)9(7-15)13(21-11)16-12(17)10-5-4-6-20-10/h4-6H,3H2,1-2H3,(H,16,17)
InChIKeyTVJFSLLVWSKAIY-UHFFFAOYSA-N
MW304.33 g/mol
LogP2.95
Rot. Bonds4

About ethyl 4-cyano-5-(furan-2-carbonylamino)-3-methylthiophene-2-carboxylate

ethyl 4-cyano-5-(furan-2-carbonylamino)-3-methylthiophene-2-carboxylate (PubChem CID 831978) has the molecular formula C14H12N2O4S and a molecular weight of 304.33 g/mol. Its IUPAC name is ethyl 4-cyano-5-(furan-2-carbonylamino)-3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-cyano-5-(furan-2-carbonylamino)-3-methylthiophene-2-carboxylate
PubChem CID831978
Molecular FormulaC14H12N2O4S
Molecular Weight304.33 g/mol
Exact Mass304.05
IUPAC Nameethyl 4-cyano-5-(furan-2-carbonylamino)-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2ccco2)c(C#N)c1C
InChIInChI=1S/C14H12N2O4S/c1-3-19-14(18)11-8(2)9(7-15)13(21-11)16-12(17)10-5-4-6-20-10/h4-6H,3H2,1-2H3,(H,16,17)
InChIKeyTVJFSLLVWSKAIY-UHFFFAOYSA-N
XLogP2.95
TPSA92.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.33
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyano-5-(furan-2-carbonylamino)-3-methylthiophene-2-carboxylate?
The IUPAC name of ethyl 4-cyano-5-(furan-2-carbonylamino)-3-methylthiophene-2-carboxylate (CID 831978) is ethyl 4-cyano-5-(furan-2-carbonylamino)-3-methylthiophene-2-carboxylate.
What is the SMILES notation for ethyl 4-cyano-5-(furan-2-carbonylamino)-3-methylthiophene-2-carboxylate?
The canonical SMILES for ethyl 4-cyano-5-(furan-2-carbonylamino)-3-methylthiophene-2-carboxylate is CCOC(=O)c1sc(NC(=O)c2ccco2)c(C#N)c1C.
What is the InChIKey of ethyl 4-cyano-5-(furan-2-carbonylamino)-3-methylthiophene-2-carboxylate?
The InChIKey is TVJFSLLVWSKAIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O4S/c1-3-19-14(18)11-8(2)9(7-15)13(21-11)16-12(17)10-5-4-6-20-10/h4-6H,3H2,1-2H3,(H,16,17).
What are the key properties of ethyl 4-cyano-5-(furan-2-carbonylamino)-3-methylthiophene-2-carboxylate?
ethyl 4-cyano-5-(furan-2-carbonylamino)-3-methylthiophene-2-carboxylate has a molecular weight of 304.33 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyano-5-(furan-2-carbonylamino)-3-methylthiophene-2-carboxylate is sourced from PubChem (CID 831978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).