ethyl 3-cyano-2-sulfanylidene-6-thiophen-2-yl-1H-pyridine-4-carboxylate

C13H10N2O2S2 — CID 118050692

IUPACethyl 3-cyano-2-sulfanylidene-6-thiophen-2-yl-1H-pyridine-4-carboxylate
SMILESCCOC(=O)c1cc(-c2cccs2)[nH]c(=S)c1C#N
InChIInChI=1S/C13H10N2O2S2/c1-2-17-13(16)8-6-10(11-4-3-5-19-11)15-12(18)9(8)7-14/h3-6H,2H2,1H3,(H,15,18)
InChIKeyURVRIALFPUJXNW-UHFFFAOYSA-N
MW290.37 g/mol
LogP3.52
Rot. Bonds3

About ethyl 3-cyano-2-sulfanylidene-6-thiophen-2-yl-1H-pyridine-4-carboxylate

ethyl 3-cyano-2-sulfanylidene-6-thiophen-2-yl-1H-pyridine-4-carboxylate (PubChem CID 118050692) has the molecular formula C13H10N2O2S2 and a molecular weight of 290.37 g/mol. Its IUPAC name is ethyl 3-cyano-2-sulfanylidene-6-thiophen-2-yl-1H-pyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-cyano-2-sulfanylidene-6-thiophen-2-yl-1H-pyridine-4-carboxylate
PubChem CID118050692
Molecular FormulaC13H10N2O2S2
Molecular Weight290.37 g/mol
Exact Mass290.02
IUPAC Nameethyl 3-cyano-2-sulfanylidene-6-thiophen-2-yl-1H-pyridine-4-carboxylate
SMILESCCOC(=O)c1cc(-c2cccs2)[nH]c(=S)c1C#N
InChIInChI=1S/C13H10N2O2S2/c1-2-17-13(16)8-6-10(11-4-3-5-19-11)15-12(18)9(8)7-14/h3-6H,2H2,1H3,(H,15,18)
InChIKeyURVRIALFPUJXNW-UHFFFAOYSA-N
XLogP3.52
TPSA65.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.37
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_A(54)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-methyl-2-oxo-6-thiophen-2-yl-1H-pyridine-3-carboxylate
CID 71553040
ethyl 2-oxo-4-propyl-6-thiophen-2-yl-1H-pyridine-3-carboxylate
CID 71553041
ethyl (E)-2-cyano-3-(thiophen-2-ylmethylamino)prop-2-enoate
CID 2797847
Ethyl 3-cyano-4-oxo-2-(thiophen-2-ylmethylamino)quinolizine-1-carboxylate
CID 14852394
Ethyl 3-cyano-2-sulfanyl-6-thiophen-2-yl-1,2-dihydropyridine-4-carboxylate
CID 174986884
Methyl 3-cyano-6-(thiophen-2-yl)-2-thioxo-1,2-dihydropyridine-4-carboxylate
CID 948335
Ethyl 2-cyano-3-(thiophen-2-ylmethylamino)prop-2-enoate
CID 3299221
3-Cyano-2-mercapto-6-thien-2-ylisonicotinic acid
CID 4961944
methyl 5-cyano-6-methyl-2-sulfanylidene-4-thiophen-2-yl-1H-pyridine-3-carboxylate
CID 23911303
Methyl 2-hydroxy-6-(thiophen-2-yl)pyrimidin-4-carboxylate
CID 91873028
Methyl 3-cyano-2-hydroxy-6-(thiophen-2-yl)pyridine-4-carboxylate
CID 91873036
3-Cyano-2-oxo-6-(thiophen-2-yl)-1,2-dihydropyridine-4-carboxylic acid
CID 121210134

Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyano-2-sulfanylidene-6-thiophen-2-yl-1H-pyridine-4-carboxylate?
The IUPAC name of ethyl 3-cyano-2-sulfanylidene-6-thiophen-2-yl-1H-pyridine-4-carboxylate (CID 118050692) is ethyl 3-cyano-2-sulfanylidene-6-thiophen-2-yl-1H-pyridine-4-carboxylate.
What is the SMILES notation for ethyl 3-cyano-2-sulfanylidene-6-thiophen-2-yl-1H-pyridine-4-carboxylate?
The canonical SMILES for ethyl 3-cyano-2-sulfanylidene-6-thiophen-2-yl-1H-pyridine-4-carboxylate is CCOC(=O)c1cc(-c2cccs2)[nH]c(=S)c1C#N.
What is the InChIKey of ethyl 3-cyano-2-sulfanylidene-6-thiophen-2-yl-1H-pyridine-4-carboxylate?
The InChIKey is URVRIALFPUJXNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O2S2/c1-2-17-13(16)8-6-10(11-4-3-5-19-11)15-12(18)9(8)7-14/h3-6H,2H2,1H3,(H,15,18).
What are the key properties of ethyl 3-cyano-2-sulfanylidene-6-thiophen-2-yl-1H-pyridine-4-carboxylate?
ethyl 3-cyano-2-sulfanylidene-6-thiophen-2-yl-1H-pyridine-4-carboxylate has a molecular weight of 290.37 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyano-2-sulfanylidene-6-thiophen-2-yl-1H-pyridine-4-carboxylate is sourced from PubChem (CID 118050692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).