methyl 4,5-dicyano-2-(dimethylamino)thiophene-3-carboxylate

C10H9N3O2S — CID 121215782

IUPACmethyl 4,5-dicyano-2-(dimethylamino)thiophene-3-carboxylate
SMILESCOC(=O)c1c(N(C)C)sc(C#N)c1C#N
InChIInChI=1S/C10H9N3O2S/c1-13(2)9-8(10(14)15-3)6(4-11)7(5-12)16-9/h1-3H3
InChIKeyNPKFIMZAFRKZRA-UHFFFAOYSA-N
MW235.27 g/mol
LogP1.34
Rot. Bonds2

About methyl 4,5-dicyano-2-(dimethylamino)thiophene-3-carboxylate

methyl 4,5-dicyano-2-(dimethylamino)thiophene-3-carboxylate (PubChem CID 121215782) has the molecular formula C10H9N3O2S and a molecular weight of 235.27 g/mol. Its IUPAC name is methyl 4,5-dicyano-2-(dimethylamino)thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4,5-dicyano-2-(dimethylamino)thiophene-3-carboxylate
PubChem CID121215782
Molecular FormulaC10H9N3O2S
Molecular Weight235.27 g/mol
Exact Mass235.04
IUPAC Namemethyl 4,5-dicyano-2-(dimethylamino)thiophene-3-carboxylate
SMILESCOC(=O)c1c(N(C)C)sc(C#N)c1C#N
InChIInChI=1S/C10H9N3O2S/c1-13(2)9-8(10(14)15-3)6(4-11)7(5-12)16-9/h1-3H3
InChIKeyNPKFIMZAFRKZRA-UHFFFAOYSA-N
XLogP1.34
TPSA77.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.27
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 4,5-dicyano-2-(dimethylamino)thiophene-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4,5-dicyano-2-(dimethylamino)thiophene-3-carboxylate?
The IUPAC name of methyl 4,5-dicyano-2-(dimethylamino)thiophene-3-carboxylate (CID 121215782) is methyl 4,5-dicyano-2-(dimethylamino)thiophene-3-carboxylate.
What is the SMILES notation for methyl 4,5-dicyano-2-(dimethylamino)thiophene-3-carboxylate?
The canonical SMILES for methyl 4,5-dicyano-2-(dimethylamino)thiophene-3-carboxylate is COC(=O)c1c(N(C)C)sc(C#N)c1C#N.
What is the InChIKey of methyl 4,5-dicyano-2-(dimethylamino)thiophene-3-carboxylate?
The InChIKey is NPKFIMZAFRKZRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O2S/c1-13(2)9-8(10(14)15-3)6(4-11)7(5-12)16-9/h1-3H3.
What are the key properties of methyl 4,5-dicyano-2-(dimethylamino)thiophene-3-carboxylate?
methyl 4,5-dicyano-2-(dimethylamino)thiophene-3-carboxylate has a molecular weight of 235.27 g/mol, XLogP of 1.34, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,5-dicyano-2-(dimethylamino)thiophene-3-carboxylate is sourced from PubChem (CID 121215782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).