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

C8H8N2O2S — CID 596903

IUPACmethyl 5-amino-4-cyano-3-methylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(N)c(C#N)c1C
InChIInChI=1S/C8H8N2O2S/c1-4-5(3-9)7(10)13-6(4)8(11)12-2/h10H2,1-2H3
InChIKeyPDDIXJQTRLVRCG-UHFFFAOYSA-N
MW196.23 g/mol
LogP1.30
Rot. Bonds1

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

methyl 5-amino-4-cyano-3-methylthiophene-2-carboxylate (PubChem CID 596903) has the molecular formula C8H8N2O2S and a molecular weight of 196.23 g/mol. Its IUPAC name is methyl 5-amino-4-cyano-3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-amino-4-cyano-3-methylthiophene-2-carboxylate
PubChem CID596903
Molecular FormulaC8H8N2O2S
Molecular Weight196.23 g/mol
Exact Mass196.03
IUPAC Namemethyl 5-amino-4-cyano-3-methylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(N)c(C#N)c1C
InChIInChI=1S/C8H8N2O2S/c1-4-5(3-9)7(10)13-6(4)8(11)12-2/h10H2,1-2H3
InChIKeyPDDIXJQTRLVRCG-UHFFFAOYSA-N
XLogP1.30
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.23
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-4-cyano-3-methylthiophene-2-carboxylate?
The IUPAC name of methyl 5-amino-4-cyano-3-methylthiophene-2-carboxylate (CID 596903) is methyl 5-amino-4-cyano-3-methylthiophene-2-carboxylate.
What is the SMILES notation for methyl 5-amino-4-cyano-3-methylthiophene-2-carboxylate?
The canonical SMILES for methyl 5-amino-4-cyano-3-methylthiophene-2-carboxylate is COC(=O)c1sc(N)c(C#N)c1C.
What is the InChIKey of methyl 5-amino-4-cyano-3-methylthiophene-2-carboxylate?
The InChIKey is PDDIXJQTRLVRCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O2S/c1-4-5(3-9)7(10)13-6(4)8(11)12-2/h10H2,1-2H3.
What are the key properties of methyl 5-amino-4-cyano-3-methylthiophene-2-carboxylate?
methyl 5-amino-4-cyano-3-methylthiophene-2-carboxylate has a molecular weight of 196.23 g/mol, XLogP of 1.30, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-4-cyano-3-methylthiophene-2-carboxylate is sourced from PubChem (CID 596903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).