methyl 4-[3-cyano-2-(2-trimethylsilylethylsulfanyl)-4-pyridinyl]benzoate

C19H22N2O2SSi — CID 140751899

IUPACmethyl 4-[3-cyano-2-(2-trimethylsilylethylsulfanyl)-4-pyridinyl]benzoate
SMILESCOC(=O)c1ccc(-c2ccnc(SCC[Si](C)(C)C)c2C#N)cc1
InChIInChI=1S/C19H22N2O2SSi/c1-23-19(22)15-7-5-14(6-8-15)16-9-10-21-18(17(16)13-20)24-11-12-25(2,3)4/h5-10H,11-12H2,1-4H3
InChIKeyWYIMCUIIIMSIFI-UHFFFAOYSA-N
MW370.55 g/mol
LogP4.84
Rot. Bonds6

About methyl 4-[3-cyano-2-(2-trimethylsilylethylsulfanyl)-4-pyridinyl]benzoate

methyl 4-[3-cyano-2-(2-trimethylsilylethylsulfanyl)-4-pyridinyl]benzoate (PubChem CID 140751899) has the molecular formula C19H22N2O2SSi and a molecular weight of 370.55 g/mol. Its IUPAC name is methyl 4-[3-cyano-2-(2-trimethylsilylethylsulfanyl)-4-pyridinyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-cyano-2-(2-trimethylsilylethylsulfanyl)-4-pyridinyl]benzoate
PubChem CID140751899
Molecular FormulaC19H22N2O2SSi
Molecular Weight370.55 g/mol
Exact Mass370.12
IUPAC Namemethyl 4-[3-cyano-2-(2-trimethylsilylethylsulfanyl)-4-pyridinyl]benzoate
SMILESCOC(=O)c1ccc(-c2ccnc(SCC[Si](C)(C)C)c2C#N)cc1
InChIInChI=1S/C19H22N2O2SSi/c1-23-19(22)15-7-5-14(6-8-15)16-9-10-21-18(17(16)13-20)24-11-12-25(2,3)4/h5-10H,11-12H2,1-4H3
InChIKeyWYIMCUIIIMSIFI-UHFFFAOYSA-N
XLogP4.84
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.55
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-[3-cyano-2-(2-trimethylsilylethylsulfanyl)-4-pyridinyl]benzoate with MolForge

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Related Compounds

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CID 902057
3-[(3,5-Dicyano-4-phenyl-2-pyridinyl)sulfanylmethyl]benzoic acid
CID 68596111
Methyl 4-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanylmethyl]benzoate
CID 7759319
(4-Cyanophenyl)methyl 2-methylsulfanylpyridine-3-carboxylate;hydrochloride
CID 11834407
Methyl 4-((pyridin-2-ylthio)methyl)benzoate
CID 2741552
Methyl 4-[fluoro(pyridin-2-ylsulfonyl)methyl]benzoate
CID 102311210
2-Pyridin-2-ylsulfanylethyl benzoate
CID 2801149
Methyl 4-(((3-cyano-6-methylpyridin-2-yl)thio)methyl)benzoate
CID 16456220
Methyl 4-[(3-cyano-4,6-dimethyl-2-pyridylthio)methyl]benzoate
CID 16456227
Methyl 2-{[3-cyano-4-(4-fluorophenyl)-2-pyridinyl]sulfanyl}benzenecarboxylate
CID 1488783
(4-Cyanophenyl)methyl 2-(methylsulfanyl)pyridine-3-carboxylate
CID 2379490
Methyl 4-({[5-(trifluoromethyl)-2-pyridinyl]sulfanyl}methyl)benzoate
CID 2741525

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-cyano-2-(2-trimethylsilylethylsulfanyl)-4-pyridinyl]benzoate?
The IUPAC name of methyl 4-[3-cyano-2-(2-trimethylsilylethylsulfanyl)-4-pyridinyl]benzoate (CID 140751899) is methyl 4-[3-cyano-2-(2-trimethylsilylethylsulfanyl)-4-pyridinyl]benzoate.
What is the SMILES notation for methyl 4-[3-cyano-2-(2-trimethylsilylethylsulfanyl)-4-pyridinyl]benzoate?
The canonical SMILES for methyl 4-[3-cyano-2-(2-trimethylsilylethylsulfanyl)-4-pyridinyl]benzoate is COC(=O)c1ccc(-c2ccnc(SCC[Si](C)(C)C)c2C#N)cc1.
What is the InChIKey of methyl 4-[3-cyano-2-(2-trimethylsilylethylsulfanyl)-4-pyridinyl]benzoate?
The InChIKey is WYIMCUIIIMSIFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O2SSi/c1-23-19(22)15-7-5-14(6-8-15)16-9-10-21-18(17(16)13-20)24-11-12-25(2,3)4/h5-10H,11-12H2,1-4H3.
What are the key properties of methyl 4-[3-cyano-2-(2-trimethylsilylethylsulfanyl)-4-pyridinyl]benzoate?
methyl 4-[3-cyano-2-(2-trimethylsilylethylsulfanyl)-4-pyridinyl]benzoate has a molecular weight of 370.55 g/mol, XLogP of 4.84, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-cyano-2-(2-trimethylsilylethylsulfanyl)-4-pyridinyl]benzoate is sourced from PubChem (CID 140751899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).