ethyl 5-amino-4-cyano-3-methylthiophene-2-carboxylate

C9H10N2O2S — CID 610877

IUPACethyl 5-amino-4-cyano-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(N)c(C#N)c1C
InChIInChI=1S/C9H10N2O2S/c1-3-13-9(12)7-5(2)6(4-10)8(11)14-7/h3,11H2,1-2H3
InChIKeyNCCMCRFYSZRBBG-UHFFFAOYSA-N
MW210.26 g/mol
LogP1.69
Rot. Bonds2

About ethyl 5-amino-4-cyano-3-methylthiophene-2-carboxylate

ethyl 5-amino-4-cyano-3-methylthiophene-2-carboxylate (PubChem CID 610877) has the molecular formula C9H10N2O2S and a molecular weight of 210.26 g/mol. Its IUPAC name is ethyl 5-amino-4-cyano-3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-4-cyano-3-methylthiophene-2-carboxylate
PubChem CID610877
Molecular FormulaC9H10N2O2S
Molecular Weight210.26 g/mol
Exact Mass210.05
IUPAC Nameethyl 5-amino-4-cyano-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(N)c(C#N)c1C
InChIInChI=1S/C9H10N2O2S/c1-3-13-9(12)7-5(2)6(4-10)8(11)14-7/h3,11H2,1-2H3
InChIKeyNCCMCRFYSZRBBG-UHFFFAOYSA-N
XLogP1.69
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.26
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-4-cyano-3-methylthiophene-2-carboxylate?
The IUPAC name of ethyl 5-amino-4-cyano-3-methylthiophene-2-carboxylate (CID 610877) is ethyl 5-amino-4-cyano-3-methylthiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-amino-4-cyano-3-methylthiophene-2-carboxylate?
The canonical SMILES for ethyl 5-amino-4-cyano-3-methylthiophene-2-carboxylate is CCOC(=O)c1sc(N)c(C#N)c1C.
What is the InChIKey of ethyl 5-amino-4-cyano-3-methylthiophene-2-carboxylate?
The InChIKey is NCCMCRFYSZRBBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O2S/c1-3-13-9(12)7-5(2)6(4-10)8(11)14-7/h3,11H2,1-2H3.
What are the key properties of ethyl 5-amino-4-cyano-3-methylthiophene-2-carboxylate?
ethyl 5-amino-4-cyano-3-methylthiophene-2-carboxylate has a molecular weight of 210.26 g/mol, XLogP of 1.69, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-4-cyano-3-methylthiophene-2-carboxylate is sourced from PubChem (CID 610877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).