3-[4-[(3-methoxy-2-sulfanylidene-1-pyridinyl)methyl]phenyl]benzonitrile

C20H16N2OS — CID 71655659

IUPAC3-[4-[(3-methoxy-2-sulfanylidene-1-pyridinyl)methyl]phenyl]benzonitrile
SMILESCOc1cccn(Cc2ccc(-c3cccc(C#N)c3)cc2)c1=S
InChIInChI=1S/C20H16N2OS/c1-23-19-6-3-11-22(20(19)24)14-15-7-9-17(10-8-15)18-5-2-4-16(12-18)13-21/h2-12H,14H2,1H3
InChIKeyGAXYFEGDZZEYLW-UHFFFAOYSA-N
MW332.43 g/mol
LogP4.81
Rot. Bonds4

About 3-[4-[(3-methoxy-2-sulfanylidene-1-pyridinyl)methyl]phenyl]benzonitrile

3-[4-[(3-methoxy-2-sulfanylidene-1-pyridinyl)methyl]phenyl]benzonitrile (PubChem CID 71655659) has the molecular formula C20H16N2OS and a molecular weight of 332.43 g/mol. Its IUPAC name is 3-[4-[(3-methoxy-2-sulfanylidene-1-pyridinyl)methyl]phenyl]benzonitrile.

Molecular Properties

Compound Name3-[4-[(3-methoxy-2-sulfanylidene-1-pyridinyl)methyl]phenyl]benzonitrile
PubChem CID71655659
Molecular FormulaC20H16N2OS
Molecular Weight332.43 g/mol
Exact Mass332.10
IUPAC Name3-[4-[(3-methoxy-2-sulfanylidene-1-pyridinyl)methyl]phenyl]benzonitrile
SMILESCOc1cccn(Cc2ccc(-c3cccc(C#N)c3)cc2)c1=S
InChIInChI=1S/C20H16N2OS/c1-23-19-6-3-11-22(20(19)24)14-15-7-9-17(10-8-15)18-5-2-4-16(12-18)13-21/h2-12H,14H2,1H3
InChIKeyGAXYFEGDZZEYLW-UHFFFAOYSA-N
XLogP4.81
TPSA37.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[(3-hydroxy-2-oxo-1-pyridinyl)methyl]phenyl]benzonitrile
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3-[(2-oxo-3-pentoxy-1-pyridinyl)methyl]benzonitrile
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4-[[3-[2-(dimethylamino)ethoxy]-2-oxo-1-pyridinyl]methyl]benzonitrile
CID 82150670
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CID 54912123
3-(5,6-dimethoxy-3-pyridinyl)benzonitrile
CID 90046523
4-[(2-oxo-3-prop-2-enoxy-1-pyridinyl)methyl]benzonitrile
CID 82150658
3-[3-(bromomethyl)-1-[(4-methoxyphenyl)methyl]pyrazol-5-yl]benzonitrile
CID 169006656
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CID 39245698

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3-methoxy-2-sulfanylidene-1-pyridinyl)methyl]phenyl]benzonitrile?
The IUPAC name of 3-[4-[(3-methoxy-2-sulfanylidene-1-pyridinyl)methyl]phenyl]benzonitrile (CID 71655659) is 3-[4-[(3-methoxy-2-sulfanylidene-1-pyridinyl)methyl]phenyl]benzonitrile.
What is the SMILES notation for 3-[4-[(3-methoxy-2-sulfanylidene-1-pyridinyl)methyl]phenyl]benzonitrile?
The canonical SMILES for 3-[4-[(3-methoxy-2-sulfanylidene-1-pyridinyl)methyl]phenyl]benzonitrile is COc1cccn(Cc2ccc(-c3cccc(C#N)c3)cc2)c1=S.
What is the InChIKey of 3-[4-[(3-methoxy-2-sulfanylidene-1-pyridinyl)methyl]phenyl]benzonitrile?
The InChIKey is GAXYFEGDZZEYLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2OS/c1-23-19-6-3-11-22(20(19)24)14-15-7-9-17(10-8-15)18-5-2-4-16(12-18)13-21/h2-12H,14H2,1H3.
What are the key properties of 3-[4-[(3-methoxy-2-sulfanylidene-1-pyridinyl)methyl]phenyl]benzonitrile?
3-[4-[(3-methoxy-2-sulfanylidene-1-pyridinyl)methyl]phenyl]benzonitrile has a molecular weight of 332.43 g/mol, XLogP of 4.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3-methoxy-2-sulfanylidene-1-pyridinyl)methyl]phenyl]benzonitrile is sourced from PubChem (CID 71655659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).