methyl 5-cyano-6-methyl-2-sulfanylidene-4-thiophen-2-yl-1H-pyridine-3-carboxylate

C13H10N2O2S2 — CID 23911303

IUPACmethyl 5-cyano-6-methyl-2-sulfanylidene-4-thiophen-2-yl-1H-pyridine-3-carboxylate
SMILESCOC(=O)c1c(-c2cccs2)c(C#N)c(C)[nH]c1=S
InChIInChI=1S/C13H10N2O2S2/c1-7-8(6-14)10(9-4-3-5-19-9)11(12(18)15-7)13(16)17-2/h3-5H,1-2H3,(H,15,18)
InChIKeyDHPOBDNLNAFZJC-UHFFFAOYSA-N
MW290.37 g/mol
LogP3.44
Rot. Bonds2

About methyl 5-cyano-6-methyl-2-sulfanylidene-4-thiophen-2-yl-1H-pyridine-3-carboxylate

methyl 5-cyano-6-methyl-2-sulfanylidene-4-thiophen-2-yl-1H-pyridine-3-carboxylate (PubChem CID 23911303) has the molecular formula C13H10N2O2S2 and a molecular weight of 290.37 g/mol. Its IUPAC name is methyl 5-cyano-6-methyl-2-sulfanylidene-4-thiophen-2-yl-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-cyano-6-methyl-2-sulfanylidene-4-thiophen-2-yl-1H-pyridine-3-carboxylate
PubChem CID23911303
Molecular FormulaC13H10N2O2S2
Molecular Weight290.37 g/mol
Exact Mass290.02
IUPAC Namemethyl 5-cyano-6-methyl-2-sulfanylidene-4-thiophen-2-yl-1H-pyridine-3-carboxylate
SMILESCOC(=O)c1c(-c2cccs2)c(C#N)c(C)[nH]c1=S
InChIInChI=1S/C13H10N2O2S2/c1-7-8(6-14)10(9-4-3-5-19-9)11(12(18)15-7)13(16)17-2/h3-5H,1-2H3,(H,15,18)
InChIKeyDHPOBDNLNAFZJC-UHFFFAOYSA-N
XLogP3.44
TPSA65.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.37
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

methyl 3-cyano-2-sulfanylidene-6-thiophen-2-yl-1H-pyridine-4-carboxylate
CID 948335
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
1-O-ethyl 4-O-methyl 2,5-difluoro-3,6-dithiophen-2-ylbenzene-1,4-dicarboxylate
CID 146424255
dimethyl 2-cyano-3,5-dimethyl-7-thiophen-2-ylindolizine-6,8-dicarboxylate
CID 101187128
methyl 2-amino-5-propan-2-yl-4-thiophen-2-ylthiophene-3-carboxylate
CID 82028184
ethyl 2,5-dimethyl-4-thiophen-2-yl-1H-pyrrole-3-carboxylate
CID 13380754
methyl 5-cyano-2-methyl-6-oxo-4-phenyl-1H-pyridine-3-carboxylate
CID 15149452
5-oxo-2-sulfanylidene-4-thiophen-2-yl-1H-indeno[1,2-b]pyridine-3-carbonitrile
CID 10687171
methyl 2-hydroxy-6-thiophen-2-ylbenzoate
CID 15679686
5-methyl-2-oxo-4-thiophen-2-yl-1H-pyridine-3-carbonitrile
CID 82113760
methyl 4-amino-5-cyano-2-methyl-6-phenoxypyridine-3-carboxylate
CID 45104903

Frequently Asked Questions

What is the IUPAC name of methyl 5-cyano-6-methyl-2-sulfanylidene-4-thiophen-2-yl-1H-pyridine-3-carboxylate?
The IUPAC name of methyl 5-cyano-6-methyl-2-sulfanylidene-4-thiophen-2-yl-1H-pyridine-3-carboxylate (CID 23911303) is methyl 5-cyano-6-methyl-2-sulfanylidene-4-thiophen-2-yl-1H-pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-cyano-6-methyl-2-sulfanylidene-4-thiophen-2-yl-1H-pyridine-3-carboxylate?
The canonical SMILES for methyl 5-cyano-6-methyl-2-sulfanylidene-4-thiophen-2-yl-1H-pyridine-3-carboxylate is COC(=O)c1c(-c2cccs2)c(C#N)c(C)[nH]c1=S.
What is the InChIKey of methyl 5-cyano-6-methyl-2-sulfanylidene-4-thiophen-2-yl-1H-pyridine-3-carboxylate?
The InChIKey is DHPOBDNLNAFZJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O2S2/c1-7-8(6-14)10(9-4-3-5-19-9)11(12(18)15-7)13(16)17-2/h3-5H,1-2H3,(H,15,18).
What are the key properties of methyl 5-cyano-6-methyl-2-sulfanylidene-4-thiophen-2-yl-1H-pyridine-3-carboxylate?
methyl 5-cyano-6-methyl-2-sulfanylidene-4-thiophen-2-yl-1H-pyridine-3-carboxylate has a molecular weight of 290.37 g/mol, XLogP of 3.44, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-cyano-6-methyl-2-sulfanylidene-4-thiophen-2-yl-1H-pyridine-3-carboxylate is sourced from PubChem (CID 23911303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).