6-cyclopropyl-4-(4-methoxyphenyl)-2-(2-oxopropylsulfanyl)pyridine-3-carbonitrile

C19H18N2O2S — CID 44565873

IUPAC6-cyclopropyl-4-(4-methoxyphenyl)-2-(2-oxopropylsulfanyl)pyridine-3-carbonitrile
SMILESCOc1ccc(-c2cc(C3CC3)nc(SCC(C)=O)c2C#N)cc1
InChIInChI=1S/C19H18N2O2S/c1-12(22)11-24-19-17(10-20)16(9-18(21-19)14-3-4-14)13-5-7-15(23-2)8-6-13/h5-9,14H,3-4,11H2,1-2H3
InChIKeyMIHMMHLOSHALFR-UHFFFAOYSA-N
MW338.43 g/mol
LogP4.19
Rot. Bonds6

About 6-cyclopropyl-4-(4-methoxyphenyl)-2-(2-oxopropylsulfanyl)pyridine-3-carbonitrile

6-cyclopropyl-4-(4-methoxyphenyl)-2-(2-oxopropylsulfanyl)pyridine-3-carbonitrile (PubChem CID 44565873) has the molecular formula C19H18N2O2S and a molecular weight of 338.43 g/mol. Its IUPAC name is 6-cyclopropyl-4-(4-methoxyphenyl)-2-(2-oxopropylsulfanyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-cyclopropyl-4-(4-methoxyphenyl)-2-(2-oxopropylsulfanyl)pyridine-3-carbonitrile
PubChem CID44565873
Molecular FormulaC19H18N2O2S
Molecular Weight338.43 g/mol
Exact Mass338.11
IUPAC Name6-cyclopropyl-4-(4-methoxyphenyl)-2-(2-oxopropylsulfanyl)pyridine-3-carbonitrile
SMILESCOc1ccc(-c2cc(C3CC3)nc(SCC(C)=O)c2C#N)cc1
InChIInChI=1S/C19H18N2O2S/c1-12(22)11-24-19-17(10-20)16(9-18(21-19)14-3-4-14)13-5-7-15(23-2)8-6-13/h5-9,14H,3-4,11H2,1-2H3
InChIKeyMIHMMHLOSHALFR-UHFFFAOYSA-N
XLogP4.19
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-Cyano-4-(2-methoxyphenyl)-6-phenyl-pyridin-2-yl)sulfanylethanoic acid
CID 1049793
{[3-Cyano-6-(4-methoxyphenyl)-4-phenyl-2-pyridinyl]sulfanyl}acetic acid
CID 1047171
6-Cyclopropyl-4-(2-furyl)-2-[(2-oxo-2-phenylethyl)thio]nicotinonitrile
CID 571251
2-(3,4-Diethoxy-benzylsulfanyl)-4-methoxymethyl-6-methyl-nicotinonitrile
CID 1045073
2-{[3-cyano-4-(4-methoxyphenyl)-6-phenylpyridin-2-yl]sulfanyl}-N,N-diethylacetamide
CID 1239697
(3-Cyano-4-methoxymethyl-6-methyl-pyridin-2-ylsulfanyl)-acetic acid phenyl ester
CID 755826
2-((3-Cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl)sulfanyl)-N-(3-methylphenyl)acetamide
CID 3725176
6-(4-Methoxyphenyl)-2-(methylsulfinyl)-4-phenylnicotinonitrile
CID 697592
6-(Methyloxy)-2-[(2-oxopropyl)sulfanyl]quinoline-3-carbonitrile
CID 865457
2-[(1,3-Benzodioxol-5-ylmethyl)thio]-4,6-dimethylnicotinonitrile
CID 976746
2-{[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl}-N-(4-methylphenyl)acetamide
CID 1023309
2-{[3-Cyano-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-2-quinolinyl]sulfanyl}acetamide
CID 1049199

Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-4-(4-methoxyphenyl)-2-(2-oxopropylsulfanyl)pyridine-3-carbonitrile?
The IUPAC name of 6-cyclopropyl-4-(4-methoxyphenyl)-2-(2-oxopropylsulfanyl)pyridine-3-carbonitrile (CID 44565873) is 6-cyclopropyl-4-(4-methoxyphenyl)-2-(2-oxopropylsulfanyl)pyridine-3-carbonitrile.
What is the SMILES notation for 6-cyclopropyl-4-(4-methoxyphenyl)-2-(2-oxopropylsulfanyl)pyridine-3-carbonitrile?
The canonical SMILES for 6-cyclopropyl-4-(4-methoxyphenyl)-2-(2-oxopropylsulfanyl)pyridine-3-carbonitrile is COc1ccc(-c2cc(C3CC3)nc(SCC(C)=O)c2C#N)cc1.
What is the InChIKey of 6-cyclopropyl-4-(4-methoxyphenyl)-2-(2-oxopropylsulfanyl)pyridine-3-carbonitrile?
The InChIKey is MIHMMHLOSHALFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O2S/c1-12(22)11-24-19-17(10-20)16(9-18(21-19)14-3-4-14)13-5-7-15(23-2)8-6-13/h5-9,14H,3-4,11H2,1-2H3.
What are the key properties of 6-cyclopropyl-4-(4-methoxyphenyl)-2-(2-oxopropylsulfanyl)pyridine-3-carbonitrile?
6-cyclopropyl-4-(4-methoxyphenyl)-2-(2-oxopropylsulfanyl)pyridine-3-carbonitrile has a molecular weight of 338.43 g/mol, XLogP of 4.19, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopropyl-4-(4-methoxyphenyl)-2-(2-oxopropylsulfanyl)pyridine-3-carbonitrile is sourced from PubChem (CID 44565873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).