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

C15H15BrCl2N2S — CID 67024807

IUPAC3-[5-[(5-bromothiophen-2-yl)methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine;dihydrochloride
SMILESBrc1ccc(C=C2CCCN=C2c2cccnc2)s1.Cl.Cl
InChIInChI=1S/C15H13BrN2S.2ClH/c16-14-6-5-13(19-14)9-11-3-2-8-18-15(11)12-4-1-7-17-10-12;;/h1,4-7,9-10H,2-3,8H2;2*1H
InChIKeyMOSGPWDTUPKJFB-UHFFFAOYSA-N
MW406.18 g/mol
LogP5.42
Rot. Bonds2

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

3-[5-[(5-bromothiophen-2-yl)methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine;dihydrochloride (PubChem CID 67024807) has the molecular formula C15H15BrCl2N2S and a molecular weight of 406.18 g/mol. Its IUPAC name is 3-[5-[(5-bromothiophen-2-yl)methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine;dihydrochloride.

Molecular Properties

Compound Name3-[5-[(5-bromothiophen-2-yl)methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine;dihydrochloride
PubChem CID67024807
Molecular FormulaC15H15BrCl2N2S
Molecular Weight406.18 g/mol
Exact Mass403.95
IUPAC Name3-[5-[(5-bromothiophen-2-yl)methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine;dihydrochloride
SMILESBrc1ccc(C=C2CCCN=C2c2cccnc2)s1.Cl.Cl
InChIInChI=1S/C15H13BrN2S.2ClH/c16-14-6-5-13(19-14)9-11-3-2-8-18-15(11)12-4-1-7-17-10-12;;/h1,4-7,9-10H,2-3,8H2;2*1H
InChIKeyMOSGPWDTUPKJFB-UHFFFAOYSA-N
XLogP5.42
TPSA25.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.18
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(5-bromothiophen-2-yl)methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine;dihydrochloride?
The IUPAC name of 3-[5-[(5-bromothiophen-2-yl)methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine;dihydrochloride (CID 67024807) is 3-[5-[(5-bromothiophen-2-yl)methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine;dihydrochloride.
What is the SMILES notation for 3-[5-[(5-bromothiophen-2-yl)methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine;dihydrochloride?
The canonical SMILES for 3-[5-[(5-bromothiophen-2-yl)methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine;dihydrochloride is Brc1ccc(C=C2CCCN=C2c2cccnc2)s1.Cl.Cl.
What is the InChIKey of 3-[5-[(5-bromothiophen-2-yl)methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine;dihydrochloride?
The InChIKey is MOSGPWDTUPKJFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2S.2ClH/c16-14-6-5-13(19-14)9-11-3-2-8-18-15(11)12-4-1-7-17-10-12;;/h1,4-7,9-10H,2-3,8H2;2*1H.
What are the key properties of 3-[5-[(5-bromothiophen-2-yl)methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine;dihydrochloride?
3-[5-[(5-bromothiophen-2-yl)methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine;dihydrochloride has a molecular weight of 406.18 g/mol, XLogP of 5.42, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(5-bromothiophen-2-yl)methylidene]-3,4-dihydro-2H-pyridin-6-yl]pyridine;dihydrochloride is sourced from PubChem (CID 67024807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).