methyl 3-cyano-2-oxo-6-thiophen-2-yl-1H-pyridine-4-carboxylate

C12H8N2O3S — CID 91873036

IUPACmethyl 3-cyano-2-oxo-6-thiophen-2-yl-1H-pyridine-4-carboxylate
SMILESCOC(=O)c1cc(-c2cccs2)[nH]c(=O)c1C#N
InChIInChI=1S/C12H8N2O3S/c1-17-12(16)7-5-9(10-3-2-4-18-10)14-11(15)8(7)6-13/h2-5H,1H3,(H,14,15)
InChIKeyVLSCXNPXVLAONW-UHFFFAOYSA-N
MW260.27 g/mol
LogP1.76
Rot. Bonds2

About methyl 3-cyano-2-oxo-6-thiophen-2-yl-1H-pyridine-4-carboxylate

methyl 3-cyano-2-oxo-6-thiophen-2-yl-1H-pyridine-4-carboxylate (PubChem CID 91873036) has the molecular formula C12H8N2O3S and a molecular weight of 260.27 g/mol. Its IUPAC name is methyl 3-cyano-2-oxo-6-thiophen-2-yl-1H-pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-cyano-2-oxo-6-thiophen-2-yl-1H-pyridine-4-carboxylate
PubChem CID91873036
Molecular FormulaC12H8N2O3S
Molecular Weight260.27 g/mol
Exact Mass260.03
IUPAC Namemethyl 3-cyano-2-oxo-6-thiophen-2-yl-1H-pyridine-4-carboxylate
SMILESCOC(=O)c1cc(-c2cccs2)[nH]c(=O)c1C#N
InChIInChI=1S/C12H8N2O3S/c1-17-12(16)7-5-9(10-3-2-4-18-10)14-11(15)8(7)6-13/h2-5H,1H3,(H,14,15)
InChIKeyVLSCXNPXVLAONW-UHFFFAOYSA-N
XLogP1.76
TPSA82.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.27
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-cyano-2-oxo-6-thiophen-2-yl-1H-pyridine-4-carboxylate?
The IUPAC name of methyl 3-cyano-2-oxo-6-thiophen-2-yl-1H-pyridine-4-carboxylate (CID 91873036) is methyl 3-cyano-2-oxo-6-thiophen-2-yl-1H-pyridine-4-carboxylate.
What is the SMILES notation for methyl 3-cyano-2-oxo-6-thiophen-2-yl-1H-pyridine-4-carboxylate?
The canonical SMILES for methyl 3-cyano-2-oxo-6-thiophen-2-yl-1H-pyridine-4-carboxylate is COC(=O)c1cc(-c2cccs2)[nH]c(=O)c1C#N.
What is the InChIKey of methyl 3-cyano-2-oxo-6-thiophen-2-yl-1H-pyridine-4-carboxylate?
The InChIKey is VLSCXNPXVLAONW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2O3S/c1-17-12(16)7-5-9(10-3-2-4-18-10)14-11(15)8(7)6-13/h2-5H,1H3,(H,14,15).
What are the key properties of methyl 3-cyano-2-oxo-6-thiophen-2-yl-1H-pyridine-4-carboxylate?
methyl 3-cyano-2-oxo-6-thiophen-2-yl-1H-pyridine-4-carboxylate has a molecular weight of 260.27 g/mol, XLogP of 1.76, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyano-2-oxo-6-thiophen-2-yl-1H-pyridine-4-carboxylate is sourced from PubChem (CID 91873036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).