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

C16H18Cl2N2S — CID 10315245

IUPAC3-[(5E)-5-[(5-methylthiophen-2-yl)methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine;dihydrochloride
SMILESCc1ccc(/C=C2\CCCN=C2c2cccnc2)s1.Cl.Cl
InChIInChI=1S/C16H16N2S.2ClH/c1-12-6-7-15(19-12)10-13-4-3-9-18-16(13)14-5-2-8-17-11-14;;/h2,5-8,10-11H,3-4,9H2,1H3;2*1H/b13-10+;;
InChIKeyQCHRXLPWGLUPLI-JFXLULTRSA-N
MW341.31 g/mol
LogP4.96
Rot. Bonds2

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

3-[(5E)-5-[(5-methylthiophen-2-yl)methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine;dihydrochloride (PubChem CID 10315245) has the molecular formula C16H18Cl2N2S and a molecular weight of 341.31 g/mol. Its IUPAC name is 3-[(5E)-5-[(5-methylthiophen-2-yl)methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine;dihydrochloride.

Molecular Properties

Compound Name3-[(5E)-5-[(5-methylthiophen-2-yl)methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine;dihydrochloride
PubChem CID10315245
Molecular FormulaC16H18Cl2N2S
Molecular Weight341.31 g/mol
Exact Mass340.06
IUPAC Name3-[(5E)-5-[(5-methylthiophen-2-yl)methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine;dihydrochloride
SMILESCc1ccc(/C=C2\CCCN=C2c2cccnc2)s1.Cl.Cl
InChIInChI=1S/C16H16N2S.2ClH/c1-12-6-7-15(19-12)10-13-4-3-9-18-16(13)14-5-2-8-17-11-14;;/h2,5-8,10-11H,3-4,9H2,1H3;2*1H/b13-10+;;
InChIKeyQCHRXLPWGLUPLI-JFXLULTRSA-N
XLogP4.96
TPSA25.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.31
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(5E)-5-[(5-methylthiophen-2-yl)methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine;dihydrochloride?
The IUPAC name of 3-[(5E)-5-[(5-methylthiophen-2-yl)methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine;dihydrochloride (CID 10315245) is 3-[(5E)-5-[(5-methylthiophen-2-yl)methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine;dihydrochloride.
What is the SMILES notation for 3-[(5E)-5-[(5-methylthiophen-2-yl)methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine;dihydrochloride?
The canonical SMILES for 3-[(5E)-5-[(5-methylthiophen-2-yl)methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine;dihydrochloride is Cc1ccc(/C=C2\CCCN=C2c2cccnc2)s1.Cl.Cl.
What is the InChIKey of 3-[(5E)-5-[(5-methylthiophen-2-yl)methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine;dihydrochloride?
The InChIKey is QCHRXLPWGLUPLI-JFXLULTRSA-N. The full InChI is InChI=1S/C16H16N2S.2ClH/c1-12-6-7-15(19-12)10-13-4-3-9-18-16(13)14-5-2-8-17-11-14;;/h2,5-8,10-11H,3-4,9H2,1H3;2*1H/b13-10+;;.
What are the key properties of 3-[(5E)-5-[(5-methylthiophen-2-yl)methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine;dihydrochloride?
3-[(5E)-5-[(5-methylthiophen-2-yl)methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine;dihydrochloride has a molecular weight of 341.31 g/mol, XLogP of 4.96, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5E)-5-[(5-methylthiophen-2-yl)methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine;dihydrochloride is sourced from PubChem (CID 10315245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).