methyl 3-(5-cyano-3-methyl-2,4-dioxopyrimidin-1-yl)thiophene-2-carboxylate

C12H9N3O4S — CID 2822131

IUPACmethyl 3-(5-cyano-3-methyl-2,4-dioxopyrimidin-1-yl)thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1-n1cc(C#N)c(=O)n(C)c1=O
InChIInChI=1S/C12H9N3O4S/c1-14-10(16)7(5-13)6-15(12(14)18)8-3-4-20-9(8)11(17)19-2/h3-4,6H,1-2H3
InChIKeyAFMYPUYQNVQCCQ-UHFFFAOYSA-N
MW291.29 g/mol
LogP0.26
Rot. Bonds2

About methyl 3-(5-cyano-3-methyl-2,4-dioxopyrimidin-1-yl)thiophene-2-carboxylate

methyl 3-(5-cyano-3-methyl-2,4-dioxopyrimidin-1-yl)thiophene-2-carboxylate (PubChem CID 2822131) has the molecular formula C12H9N3O4S and a molecular weight of 291.29 g/mol. Its IUPAC name is methyl 3-(5-cyano-3-methyl-2,4-dioxopyrimidin-1-yl)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(5-cyano-3-methyl-2,4-dioxopyrimidin-1-yl)thiophene-2-carboxylate
PubChem CID2822131
Molecular FormulaC12H9N3O4S
Molecular Weight291.29 g/mol
Exact Mass291.03
IUPAC Namemethyl 3-(5-cyano-3-methyl-2,4-dioxopyrimidin-1-yl)thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1-n1cc(C#N)c(=O)n(C)c1=O
InChIInChI=1S/C12H9N3O4S/c1-14-10(16)7(5-13)6-15(12(14)18)8-3-4-20-9(8)11(17)19-2/h3-4,6H,1-2H3
InChIKeyAFMYPUYQNVQCCQ-UHFFFAOYSA-N
XLogP0.26
TPSA94.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.29
LogP ≤ 50.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 3-(5-cyano-3-methyl-2,4-dioxopyrimidin-1-yl)thiophene-2-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 3-(5-cyano-3-methyl-2,4-dioxopyrimidin-1-yl)thiophene-2-carboxylate?
The IUPAC name of methyl 3-(5-cyano-3-methyl-2,4-dioxopyrimidin-1-yl)thiophene-2-carboxylate (CID 2822131) is methyl 3-(5-cyano-3-methyl-2,4-dioxopyrimidin-1-yl)thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-(5-cyano-3-methyl-2,4-dioxopyrimidin-1-yl)thiophene-2-carboxylate?
The canonical SMILES for methyl 3-(5-cyano-3-methyl-2,4-dioxopyrimidin-1-yl)thiophene-2-carboxylate is COC(=O)c1sccc1-n1cc(C#N)c(=O)n(C)c1=O.
What is the InChIKey of methyl 3-(5-cyano-3-methyl-2,4-dioxopyrimidin-1-yl)thiophene-2-carboxylate?
The InChIKey is AFMYPUYQNVQCCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O4S/c1-14-10(16)7(5-13)6-15(12(14)18)8-3-4-20-9(8)11(17)19-2/h3-4,6H,1-2H3.
What are the key properties of methyl 3-(5-cyano-3-methyl-2,4-dioxopyrimidin-1-yl)thiophene-2-carboxylate?
methyl 3-(5-cyano-3-methyl-2,4-dioxopyrimidin-1-yl)thiophene-2-carboxylate has a molecular weight of 291.29 g/mol, XLogP of 0.26, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(5-cyano-3-methyl-2,4-dioxopyrimidin-1-yl)thiophene-2-carboxylate is sourced from PubChem (CID 2822131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).