methyl 5-cyano-2-(dimethoxymethyl)-6-(3,3-dimethyl-2-oxobutyl)sulfanylpyridine-3-carboxylate

C17H22N2O5S — CID 2745664

IUPACmethyl 5-cyano-2-(dimethoxymethyl)-6-(3,3-dimethyl-2-oxobutyl)sulfanylpyridine-3-carboxylate
SMILESCOC(=O)c1cc(C#N)c(SCC(=O)C(C)(C)C)nc1C(OC)OC
InChIInChI=1S/C17H22N2O5S/c1-17(2,3)12(20)9-25-14-10(8-18)7-11(15(21)22-4)13(19-14)16(23-5)24-6/h7,16H,9H2,1-6H3
InChIKeyOCHBAMCMHXDORT-UHFFFAOYSA-N
MW366.44 g/mol
LogP2.74
Rot. Bonds7

About methyl 5-cyano-2-(dimethoxymethyl)-6-(3,3-dimethyl-2-oxobutyl)sulfanylpyridine-3-carboxylate

methyl 5-cyano-2-(dimethoxymethyl)-6-(3,3-dimethyl-2-oxobutyl)sulfanylpyridine-3-carboxylate (PubChem CID 2745664) has the molecular formula C17H22N2O5S and a molecular weight of 366.44 g/mol. Its IUPAC name is methyl 5-cyano-2-(dimethoxymethyl)-6-(3,3-dimethyl-2-oxobutyl)sulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-cyano-2-(dimethoxymethyl)-6-(3,3-dimethyl-2-oxobutyl)sulfanylpyridine-3-carboxylate
PubChem CID2745664
Molecular FormulaC17H22N2O5S
Molecular Weight366.44 g/mol
Exact Mass366.12
IUPAC Namemethyl 5-cyano-2-(dimethoxymethyl)-6-(3,3-dimethyl-2-oxobutyl)sulfanylpyridine-3-carboxylate
SMILESCOC(=O)c1cc(C#N)c(SCC(=O)C(C)(C)C)nc1C(OC)OC
InChIInChI=1S/C17H22N2O5S/c1-17(2,3)12(20)9-25-14-10(8-18)7-11(15(21)22-4)13(19-14)16(23-5)24-6/h7,16H,9H2,1-6H3
InChIKeyOCHBAMCMHXDORT-UHFFFAOYSA-N
XLogP2.74
TPSA98.51 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze methyl 5-cyano-2-(dimethoxymethyl)-6-(3,3-dimethyl-2-oxobutyl)sulfanylpyridine-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

Frequently Asked Questions

What is the IUPAC name of methyl 5-cyano-2-(dimethoxymethyl)-6-(3,3-dimethyl-2-oxobutyl)sulfanylpyridine-3-carboxylate?
The IUPAC name of methyl 5-cyano-2-(dimethoxymethyl)-6-(3,3-dimethyl-2-oxobutyl)sulfanylpyridine-3-carboxylate (CID 2745664) is methyl 5-cyano-2-(dimethoxymethyl)-6-(3,3-dimethyl-2-oxobutyl)sulfanylpyridine-3-carboxylate.
What is the SMILES notation for methyl 5-cyano-2-(dimethoxymethyl)-6-(3,3-dimethyl-2-oxobutyl)sulfanylpyridine-3-carboxylate?
The canonical SMILES for methyl 5-cyano-2-(dimethoxymethyl)-6-(3,3-dimethyl-2-oxobutyl)sulfanylpyridine-3-carboxylate is COC(=O)c1cc(C#N)c(SCC(=O)C(C)(C)C)nc1C(OC)OC.
What is the InChIKey of methyl 5-cyano-2-(dimethoxymethyl)-6-(3,3-dimethyl-2-oxobutyl)sulfanylpyridine-3-carboxylate?
The InChIKey is OCHBAMCMHXDORT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O5S/c1-17(2,3)12(20)9-25-14-10(8-18)7-11(15(21)22-4)13(19-14)16(23-5)24-6/h7,16H,9H2,1-6H3.
What are the key properties of methyl 5-cyano-2-(dimethoxymethyl)-6-(3,3-dimethyl-2-oxobutyl)sulfanylpyridine-3-carboxylate?
methyl 5-cyano-2-(dimethoxymethyl)-6-(3,3-dimethyl-2-oxobutyl)sulfanylpyridine-3-carboxylate has a molecular weight of 366.44 g/mol, XLogP of 2.74, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-cyano-2-(dimethoxymethyl)-6-(3,3-dimethyl-2-oxobutyl)sulfanylpyridine-3-carboxylate is sourced from PubChem (CID 2745664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).