ethyl 5-(aminomethyl)-4-methylthiophene-3-carboxylate

C9H13NO2S — CID 139809221

IUPACethyl 5-(aminomethyl)-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1csc(CN)c1C
InChIInChI=1S/C9H13NO2S/c1-3-12-9(11)7-5-13-8(4-10)6(7)2/h5H,3-4,10H2,1-2H3
InChIKeyRAYLLCSJNZSDIO-UHFFFAOYSA-N
MW199.27 g/mol
LogP1.69
Rot. Bonds3

About ethyl 5-(aminomethyl)-4-methylthiophene-3-carboxylate

ethyl 5-(aminomethyl)-4-methylthiophene-3-carboxylate (PubChem CID 139809221) has the molecular formula C9H13NO2S and a molecular weight of 199.27 g/mol. Its IUPAC name is ethyl 5-(aminomethyl)-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(aminomethyl)-4-methylthiophene-3-carboxylate
PubChem CID139809221
Molecular FormulaC9H13NO2S
Molecular Weight199.27 g/mol
Exact Mass199.07
IUPAC Nameethyl 5-(aminomethyl)-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1csc(CN)c1C
InChIInChI=1S/C9H13NO2S/c1-3-12-9(11)7-5-13-8(4-10)6(7)2/h5H,3-4,10H2,1-2H3
InChIKeyRAYLLCSJNZSDIO-UHFFFAOYSA-N
XLogP1.69
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.27
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(aminomethyl)-4-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 5-(aminomethyl)-4-methylthiophene-3-carboxylate (CID 139809221) is ethyl 5-(aminomethyl)-4-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-(aminomethyl)-4-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 5-(aminomethyl)-4-methylthiophene-3-carboxylate is CCOC(=O)c1csc(CN)c1C.
What is the InChIKey of ethyl 5-(aminomethyl)-4-methylthiophene-3-carboxylate?
The InChIKey is RAYLLCSJNZSDIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2S/c1-3-12-9(11)7-5-13-8(4-10)6(7)2/h5H,3-4,10H2,1-2H3.
What are the key properties of ethyl 5-(aminomethyl)-4-methylthiophene-3-carboxylate?
ethyl 5-(aminomethyl)-4-methylthiophene-3-carboxylate has a molecular weight of 199.27 g/mol, XLogP of 1.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(aminomethyl)-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 139809221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).