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

C12H8N2O2S2 — CID 948335

IUPACmethyl 3-cyano-2-sulfanylidene-6-thiophen-2-yl-1H-pyridine-4-carboxylate
SMILESCOC(=O)c1cc(-c2cccs2)[nH]c(=S)c1C#N
InChIInChI=1S/C12H8N2O2S2/c1-16-12(15)7-5-9(10-3-2-4-18-10)14-11(17)8(7)6-13/h2-5H,1H3,(H,14,17)
InChIKeySDUQCXJCQSECBM-UHFFFAOYSA-N
MW276.34 g/mol
LogP3.13
Rot. Bonds2

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

methyl 3-cyano-2-sulfanylidene-6-thiophen-2-yl-1H-pyridine-4-carboxylate (PubChem CID 948335) has the molecular formula C12H8N2O2S2 and a molecular weight of 276.34 g/mol. Its IUPAC name is methyl 3-cyano-2-sulfanylidene-6-thiophen-2-yl-1H-pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-cyano-2-sulfanylidene-6-thiophen-2-yl-1H-pyridine-4-carboxylate
PubChem CID948335
Molecular FormulaC12H8N2O2S2
Molecular Weight276.34 g/mol
Exact Mass276.00
IUPAC Namemethyl 3-cyano-2-sulfanylidene-6-thiophen-2-yl-1H-pyridine-4-carboxylate
SMILESCOC(=O)c1cc(-c2cccs2)[nH]c(=S)c1C#N
InChIInChI=1S/C12H8N2O2S2/c1-16-12(15)7-5-9(10-3-2-4-18-10)14-11(17)8(7)6-13/h2-5H,1H3,(H,14,17)
InChIKeySDUQCXJCQSECBM-UHFFFAOYSA-N
XLogP3.13
TPSA65.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 53.13
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

methyl 5-cyano-6-methyl-2-sulfanylidene-4-thiophen-2-yl-1H-pyridine-3-carboxylate
CID 23911303
methyl 4-cyano-5-methylsulfanyl-3-thiophen-2-ylthiophene-2-carboxylate
CID 2819151
dimethyl 3,4-dithiophen-2-yl-1H-pyrrole-2,5-dicarboxylate
CID 102258239
2-propan-2-yl-5-thiophen-2-yl-1H-pyrrole-3-carboxylic acid
CID 82083381
dimethyl 5-thiophen-2-ylbenzene-1,3-dicarboxylate
CID 5323903
methyl 3-cyano-2-methoxy-6-oxo-1H-pyridine-4-carboxylate
CID 14741748
dimethyl 5-hydroxy-3-thiophen-2-ylbenzene-1,2-dicarboxylate
CID 11098312
2-oxo-4-pyridin-4-yl-6-thiophen-2-yl-1H-pyridine-3-carbonitrile
CID 146048213
5-oxo-2-sulfanylidene-4-thiophen-2-yl-1H-indeno[1,2-b]pyridine-3-carbonitrile
CID 10687171
acetonitrile;2-thiophen-2-yl-1,4-dihydropyrrolo[3,2-b]pyrrole-5,6-dione
CID 175553313
4-sulfanylidene-6-thiophen-2-yl-1H-pyrimidin-2-one
CID 121206455
methyl 2-thiophen-2-ylquinoline-3-carboxylate
CID 132558070

Frequently Asked Questions

What is the IUPAC name of methyl 3-cyano-2-sulfanylidene-6-thiophen-2-yl-1H-pyridine-4-carboxylate?
The IUPAC name of methyl 3-cyano-2-sulfanylidene-6-thiophen-2-yl-1H-pyridine-4-carboxylate (CID 948335) is methyl 3-cyano-2-sulfanylidene-6-thiophen-2-yl-1H-pyridine-4-carboxylate.
What is the SMILES notation for methyl 3-cyano-2-sulfanylidene-6-thiophen-2-yl-1H-pyridine-4-carboxylate?
The canonical SMILES for methyl 3-cyano-2-sulfanylidene-6-thiophen-2-yl-1H-pyridine-4-carboxylate is COC(=O)c1cc(-c2cccs2)[nH]c(=S)c1C#N.
What is the InChIKey of methyl 3-cyano-2-sulfanylidene-6-thiophen-2-yl-1H-pyridine-4-carboxylate?
The InChIKey is SDUQCXJCQSECBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2O2S2/c1-16-12(15)7-5-9(10-3-2-4-18-10)14-11(17)8(7)6-13/h2-5H,1H3,(H,14,17).
What are the key properties of methyl 3-cyano-2-sulfanylidene-6-thiophen-2-yl-1H-pyridine-4-carboxylate?
methyl 3-cyano-2-sulfanylidene-6-thiophen-2-yl-1H-pyridine-4-carboxylate has a molecular weight of 276.34 g/mol, XLogP of 3.13, 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-sulfanylidene-6-thiophen-2-yl-1H-pyridine-4-carboxylate is sourced from PubChem (CID 948335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).