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

C13H16N2O2S — CID 70354883

IUPACethyl 5-cyano-6-methyl-2-propyl-4-sulfanylidene-1H-pyridine-3-carboxylate
SMILESCCCc1[nH]c(C)c(C#N)c(=S)c1C(=O)OCC
InChIInChI=1S/C13H16N2O2S/c1-4-6-10-11(13(16)17-5-2)12(18)9(7-14)8(3)15-10/h4-6H2,1-3H3,(H,15,18)
InChIKeyQMXWOYGDVDJFDT-UHFFFAOYSA-N
MW264.35 g/mol
LogP3.05
Rot. Bonds4

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

ethyl 5-cyano-6-methyl-2-propyl-4-sulfanylidene-1H-pyridine-3-carboxylate (PubChem CID 70354883) has the molecular formula C13H16N2O2S and a molecular weight of 264.35 g/mol. Its IUPAC name is ethyl 5-cyano-6-methyl-2-propyl-4-sulfanylidene-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-cyano-6-methyl-2-propyl-4-sulfanylidene-1H-pyridine-3-carboxylate
PubChem CID70354883
Molecular FormulaC13H16N2O2S
Molecular Weight264.35 g/mol
Exact Mass264.09
IUPAC Nameethyl 5-cyano-6-methyl-2-propyl-4-sulfanylidene-1H-pyridine-3-carboxylate
SMILESCCCc1[nH]c(C)c(C#N)c(=S)c1C(=O)OCC
InChIInChI=1S/C13H16N2O2S/c1-4-6-10-11(13(16)17-5-2)12(18)9(7-14)8(3)15-10/h4-6H2,1-3H3,(H,15,18)
InChIKeyQMXWOYGDVDJFDT-UHFFFAOYSA-N
XLogP3.05
TPSA65.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 5-cyano-6-methyl-2-propyl-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-2-ethyl-6-methyl-4-sulfanylidene-1H-pyridine-3-carboxylate
CID 70354583
ethyl 5-cyano-4-methyl-6-sulfanylidene-1H-pyridine-2-carboxylate
CID 825243
ethyl 5-formyl-2-methyl-4-propyl-1H-pyrrole-3-carboxylate
CID 166060301
ethyl 5-(2-aminoethyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 170887754
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 4-cyano-2,6-diethylbenzoate
CID 134614516
ethyl 2-butyl-6,7-dichloro-5-cyano-1H-indole-4-carboxylate
CID 101457773
ethyl 3-cyano-6-ethyl-2-sulfanylidene-1,5,7,8-tetrahydro-1,6-naphthyridine-4-carboxylate
CID 911934
ethyl 5-amino-2-chloro-4-cyanothiophene-3-carboxylate
CID 171935299
ethyl 2-cyano-6-ethyl-3-sulfanylbenzoate
CID 134614909
ethyl 2-cyano-6-hydroxy-3-sulfanylbenzoate
CID 134641603

Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyano-6-methyl-2-propyl-4-sulfanylidene-1H-pyridine-3-carboxylate?
The IUPAC name of ethyl 5-cyano-6-methyl-2-propyl-4-sulfanylidene-1H-pyridine-3-carboxylate (CID 70354883) is ethyl 5-cyano-6-methyl-2-propyl-4-sulfanylidene-1H-pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-cyano-6-methyl-2-propyl-4-sulfanylidene-1H-pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-cyano-6-methyl-2-propyl-4-sulfanylidene-1H-pyridine-3-carboxylate is CCCc1[nH]c(C)c(C#N)c(=S)c1C(=O)OCC.
What is the InChIKey of ethyl 5-cyano-6-methyl-2-propyl-4-sulfanylidene-1H-pyridine-3-carboxylate?
The InChIKey is QMXWOYGDVDJFDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S/c1-4-6-10-11(13(16)17-5-2)12(18)9(7-14)8(3)15-10/h4-6H2,1-3H3,(H,15,18).
What are the key properties of ethyl 5-cyano-6-methyl-2-propyl-4-sulfanylidene-1H-pyridine-3-carboxylate?
ethyl 5-cyano-6-methyl-2-propyl-4-sulfanylidene-1H-pyridine-3-carboxylate has a molecular weight of 264.35 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyano-6-methyl-2-propyl-4-sulfanylidene-1H-pyridine-3-carboxylate is sourced from PubChem (CID 70354883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).