methyl 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-2-phenylacetate

C17H16N2O2S — CID 2961957

IUPACmethyl 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-2-phenylacetate
SMILESCOC(=O)C(Sc1nc(C)cc(C)c1C#N)c1ccccc1
InChIInChI=1S/C17H16N2O2S/c1-11-9-12(2)19-16(14(11)10-18)22-15(17(20)21-3)13-7-5-4-6-8-13/h4-9,15H,1-3H3
InChIKeyLCUPADFRLPRGSA-UHFFFAOYSA-N
MW312.39 g/mol
LogP3.58
Rot. Bonds4

About methyl 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-2-phenylacetate

methyl 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-2-phenylacetate (PubChem CID 2961957) has the molecular formula C17H16N2O2S and a molecular weight of 312.39 g/mol. Its IUPAC name is methyl 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-2-phenylacetate.

Molecular Properties

Compound Namemethyl 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-2-phenylacetate
PubChem CID2961957
Molecular FormulaC17H16N2O2S
Molecular Weight312.39 g/mol
Exact Mass312.09
IUPAC Namemethyl 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-2-phenylacetate
SMILESCOC(=O)C(Sc1nc(C)cc(C)c1C#N)c1ccccc1
InChIInChI=1S/C17H16N2O2S/c1-11-9-12(2)19-16(14(11)10-18)22-15(17(20)21-3)13-7-5-4-6-8-13/h4-9,15H,1-3H3
InChIKeyLCUPADFRLPRGSA-UHFFFAOYSA-N
XLogP3.58
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

(3-Cyano-6-thiophen-2-yl-4-trifluoromethyl-pyridin-2-ylsulfanyl)-phenyl-acetic acid
CID 3154832
2-[3-Cyano-6-thiophen-2-yl-4-(trifluoromethyl)pyridin-2-yl]sulfanyl-2-phenyl-ethanoic acid
CID 1086251
Ethyl 2-[3-cyano-6-phenyl-4-(trifluoromethyl)-2-pyridylthio]acetate
CID 1128972
Ethyl 5-cyano-2-methyl-6-(methylsulfanyl)-4-phenylpyridine-3-carboxylate
CID 2332950
2-[(3-Cyano-4,6-diphenyl-2-pyridinyl)thio]-3-methylbutanoic acid
CID 3120415
[(3-Cyano-4,6-diphenylpyridin-2-yl)sulfanyl]acetic acid
CID 753550
3-(3-Cyano-4,6-diphenyl-pyridin-2-ylsulfanyl)-propionic acid
CID 1132561
2-[(3-Cyano-4-thiophen-2-yl-5,6,7,8-tetrahydroquinolin-2-yl)thio]-2-phenylacetic acid
CID 3848238
6-Methyl-2-((2-oxo-2-phenylethyl)sulfanyl)-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 569520
4-(3-Cyano-4,6-dimethyl-pyridin-2-ylsulfanyl)-3-oxo-butyric acid methyl ester
CID 645576
(3-Cyano-4,6-dimethyl-pyridin-2-ylsulfanyl)-acetic acid cyclohexyl ester
CID 651334
4-(3-Cyano-4,6-dimethyl-pyridin-2-ylsulfanyl)-3-oxo-butyric acid ethyl ester
CID 2062261

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-2-phenylacetate?
The IUPAC name of methyl 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-2-phenylacetate (CID 2961957) is methyl 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-2-phenylacetate.
What is the SMILES notation for methyl 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-2-phenylacetate?
The canonical SMILES for methyl 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-2-phenylacetate is COC(=O)C(Sc1nc(C)cc(C)c1C#N)c1ccccc1.
What is the InChIKey of methyl 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-2-phenylacetate?
The InChIKey is LCUPADFRLPRGSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2S/c1-11-9-12(2)19-16(14(11)10-18)22-15(17(20)21-3)13-7-5-4-6-8-13/h4-9,15H,1-3H3.
What are the key properties of methyl 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-2-phenylacetate?
methyl 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-2-phenylacetate has a molecular weight of 312.39 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-2-phenylacetate is sourced from PubChem (CID 2961957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).