3-[(5E)-5-[(4-methylsulfanylphenyl)methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine

C18H18N2S — CID 46702530

IUPAC3-[(5E)-5-[(4-methylsulfanylphenyl)methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine
SMILESCSc1ccc(/C=C2\CCCN=C2c2cccnc2)cc1
InChIInChI=1S/C18H18N2S/c1-21-17-8-6-14(7-9-17)12-15-4-3-11-20-18(15)16-5-2-10-19-13-16/h2,5-10,12-13H,3-4,11H2,1H3/b15-12+
InChIKeyBUVHOWGFXDLNQI-NTCAYCPXSA-N
MW294.42 g/mol
LogP4.47
Rot. Bonds3

About 3-[(5E)-5-[(4-methylsulfanylphenyl)methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine

3-[(5E)-5-[(4-methylsulfanylphenyl)methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine (PubChem CID 46702530) has the molecular formula C18H18N2S and a molecular weight of 294.42 g/mol. Its IUPAC name is 3-[(5E)-5-[(4-methylsulfanylphenyl)methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine.

Molecular Properties

Compound Name3-[(5E)-5-[(4-methylsulfanylphenyl)methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine
PubChem CID46702530
Molecular FormulaC18H18N2S
Molecular Weight294.42 g/mol
Exact Mass294.12
IUPAC Name3-[(5E)-5-[(4-methylsulfanylphenyl)methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine
SMILESCSc1ccc(/C=C2\CCCN=C2c2cccnc2)cc1
InChIInChI=1S/C18H18N2S/c1-21-17-8-6-14(7-9-17)12-15-4-3-11-20-18(15)16-5-2-10-19-13-16/h2,5-10,12-13H,3-4,11H2,1H3/b15-12+
InChIKeyBUVHOWGFXDLNQI-NTCAYCPXSA-N
XLogP4.47
TPSA25.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(5E)-5-[(4-methylsulfanylphenyl)methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine?
The IUPAC name of 3-[(5E)-5-[(4-methylsulfanylphenyl)methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine (CID 46702530) is 3-[(5E)-5-[(4-methylsulfanylphenyl)methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine.
What is the SMILES notation for 3-[(5E)-5-[(4-methylsulfanylphenyl)methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine?
The canonical SMILES for 3-[(5E)-5-[(4-methylsulfanylphenyl)methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine is CSc1ccc(/C=C2\CCCN=C2c2cccnc2)cc1.
What is the InChIKey of 3-[(5E)-5-[(4-methylsulfanylphenyl)methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine?
The InChIKey is BUVHOWGFXDLNQI-NTCAYCPXSA-N. The full InChI is InChI=1S/C18H18N2S/c1-21-17-8-6-14(7-9-17)12-15-4-3-11-20-18(15)16-5-2-10-19-13-16/h2,5-10,12-13H,3-4,11H2,1H3/b15-12+.
What are the key properties of 3-[(5E)-5-[(4-methylsulfanylphenyl)methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine?
3-[(5E)-5-[(4-methylsulfanylphenyl)methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine has a molecular weight of 294.42 g/mol, XLogP of 4.47, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5E)-5-[(4-methylsulfanylphenyl)methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine is sourced from PubChem (CID 46702530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).