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

C12H14N2O2S — CID 70354583

IUPACethyl 5-cyano-2-ethyl-6-methyl-4-sulfanylidene-1H-pyridine-3-carboxylate
SMILESCCOC(=O)c1c(CC)[nH]c(C)c(C#N)c1=S
InChIInChI=1S/C12H14N2O2S/c1-4-9-10(12(15)16-5-2)11(17)8(6-13)7(3)14-9/h4-5H2,1-3H3,(H,14,17)
InChIKeyKQTKXUCQSMRCSR-UHFFFAOYSA-N
MW250.32 g/mol
LogP2.66
Rot. Bonds3

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

ethyl 5-cyano-2-ethyl-6-methyl-4-sulfanylidene-1H-pyridine-3-carboxylate (PubChem CID 70354583) has the molecular formula C12H14N2O2S and a molecular weight of 250.32 g/mol. Its IUPAC name is ethyl 5-cyano-2-ethyl-6-methyl-4-sulfanylidene-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-cyano-2-ethyl-6-methyl-4-sulfanylidene-1H-pyridine-3-carboxylate
PubChem CID70354583
Molecular FormulaC12H14N2O2S
Molecular Weight250.32 g/mol
Exact Mass250.08
IUPAC Nameethyl 5-cyano-2-ethyl-6-methyl-4-sulfanylidene-1H-pyridine-3-carboxylate
SMILESCCOC(=O)c1c(CC)[nH]c(C)c(C#N)c1=S
InChIInChI=1S/C12H14N2O2S/c1-4-9-10(12(15)16-5-2)11(17)8(6-13)7(3)14-9/h4-5H2,1-3H3,(H,14,17)
InChIKeyKQTKXUCQSMRCSR-UHFFFAOYSA-N
XLogP2.66
TPSA65.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 5-cyano-2-ethyl-6-methyl-4-sulfanylidene-1H-pyridine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 5-cyano-6-methyl-2-propyl-4-sulfanylidene-1H-pyridine-3-carboxylate
CID 70354883
ethyl 5-cyano-4-methyl-6-sulfanylidene-1H-pyridine-2-carboxylate
CID 825243
ethyl 4-cyano-2,6-diethylbenzoate
CID 134614516
ethyl 2-cyano-6-ethyl-3-sulfanylbenzoate
CID 134614909
ethyl 2,4-dibromo-5-cyano-1H-pyrrole-3-carboxylate
CID 171367362
ethyl 4-(4-chlorophenyl)-5-cyano-2-hydroxy-6-sulfanylidene-1H-pyridine-3-carboxylate
CID 176980515
ethyl 2-cyano-6-ethyl-3-methoxybenzoate
CID 134614907
ethyl N-(3-cyano-5-ethyl-4-methyl-1H-pyrrol-2-yl)carbamate
CID 12539211
ethyl 4-cyano-2-ethyl-6-methylbenzoate
CID 134614454
ethyl 3-cyano-6-ethyl-2-sulfanylidene-1,5,7,8-tetrahydro-1,6-naphthyridine-4-carboxylate
CID 911934
ethyl 2-cyano-3-ethyl-6-(trifluoromethylsulfanyl)benzoate
CID 134645261
ethyl 5-amino-2-chloro-4-cyanothiophene-3-carboxylate
CID 171935299

Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyano-2-ethyl-6-methyl-4-sulfanylidene-1H-pyridine-3-carboxylate?
The IUPAC name of ethyl 5-cyano-2-ethyl-6-methyl-4-sulfanylidene-1H-pyridine-3-carboxylate (CID 70354583) is ethyl 5-cyano-2-ethyl-6-methyl-4-sulfanylidene-1H-pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-cyano-2-ethyl-6-methyl-4-sulfanylidene-1H-pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-cyano-2-ethyl-6-methyl-4-sulfanylidene-1H-pyridine-3-carboxylate is CCOC(=O)c1c(CC)[nH]c(C)c(C#N)c1=S.
What is the InChIKey of ethyl 5-cyano-2-ethyl-6-methyl-4-sulfanylidene-1H-pyridine-3-carboxylate?
The InChIKey is KQTKXUCQSMRCSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2S/c1-4-9-10(12(15)16-5-2)11(17)8(6-13)7(3)14-9/h4-5H2,1-3H3,(H,14,17).
What are the key properties of ethyl 5-cyano-2-ethyl-6-methyl-4-sulfanylidene-1H-pyridine-3-carboxylate?
ethyl 5-cyano-2-ethyl-6-methyl-4-sulfanylidene-1H-pyridine-3-carboxylate has a molecular weight of 250.32 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyano-2-ethyl-6-methyl-4-sulfanylidene-1H-pyridine-3-carboxylate is sourced from PubChem (CID 70354583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).