cyanomethyl 4-amino-5-methylthiophene-2-carboxylate

C8H8N2O2S — CID 61316963

IUPACcyanomethyl 4-amino-5-methylthiophene-2-carboxylate
SMILESCc1sc(C(=O)OCC#N)cc1N
InChIInChI=1S/C8H8N2O2S/c1-5-6(10)4-7(13-5)8(11)12-3-2-9/h4H,3,10H2,1H3
InChIKeyOWHZCBLQDWHZSX-UHFFFAOYSA-N
MW196.23 g/mol
LogP1.32
Rot. Bonds2

About cyanomethyl 4-amino-5-methylthiophene-2-carboxylate

cyanomethyl 4-amino-5-methylthiophene-2-carboxylate (PubChem CID 61316963) has the molecular formula C8H8N2O2S and a molecular weight of 196.23 g/mol. Its IUPAC name is cyanomethyl 4-amino-5-methylthiophene-2-carboxylate.

Molecular Properties

Compound Namecyanomethyl 4-amino-5-methylthiophene-2-carboxylate
PubChem CID61316963
Molecular FormulaC8H8N2O2S
Molecular Weight196.23 g/mol
Exact Mass196.03
IUPAC Namecyanomethyl 4-amino-5-methylthiophene-2-carboxylate
SMILESCc1sc(C(=O)OCC#N)cc1N
InChIInChI=1S/C8H8N2O2S/c1-5-6(10)4-7(13-5)8(11)12-3-2-9/h4H,3,10H2,1H3
InChIKeyOWHZCBLQDWHZSX-UHFFFAOYSA-N
XLogP1.32
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.23
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cyanomethyl 4-amino-5-methylthiophene-2-carboxylate?
The IUPAC name of cyanomethyl 4-amino-5-methylthiophene-2-carboxylate (CID 61316963) is cyanomethyl 4-amino-5-methylthiophene-2-carboxylate.
What is the SMILES notation for cyanomethyl 4-amino-5-methylthiophene-2-carboxylate?
The canonical SMILES for cyanomethyl 4-amino-5-methylthiophene-2-carboxylate is Cc1sc(C(=O)OCC#N)cc1N.
What is the InChIKey of cyanomethyl 4-amino-5-methylthiophene-2-carboxylate?
The InChIKey is OWHZCBLQDWHZSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O2S/c1-5-6(10)4-7(13-5)8(11)12-3-2-9/h4H,3,10H2,1H3.
What are the key properties of cyanomethyl 4-amino-5-methylthiophene-2-carboxylate?
cyanomethyl 4-amino-5-methylthiophene-2-carboxylate has a molecular weight of 196.23 g/mol, XLogP of 1.32, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl 4-amino-5-methylthiophene-2-carboxylate is sourced from PubChem (CID 61316963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).