3-phenyl-5-[(4-thiophen-2-yl-3,6-dihydro-2H-pyridin-1-yl)methyl]pyridine

C21H20N2S — CID 57258124

IUPAC3-phenyl-5-[(4-thiophen-2-yl-3,6-dihydro-2H-pyridin-1-yl)methyl]pyridine
SMILESC1=C(c2cccs2)CCN(Cc2cncc(-c3ccccc3)c2)C1
InChIInChI=1S/C21H20N2S/c1-2-5-18(6-3-1)20-13-17(14-22-15-20)16-23-10-8-19(9-11-23)21-7-4-12-24-21/h1-8,12-15H,9-11,16H2
InChIKeyORTLEQHTPPBMMU-UHFFFAOYSA-N
MW332.47 g/mol
LogP5.10
Rot. Bonds4

About 3-phenyl-5-[(4-thiophen-2-yl-3,6-dihydro-2H-pyridin-1-yl)methyl]pyridine

3-phenyl-5-[(4-thiophen-2-yl-3,6-dihydro-2H-pyridin-1-yl)methyl]pyridine (PubChem CID 57258124) has the molecular formula C21H20N2S and a molecular weight of 332.47 g/mol. Its IUPAC name is 3-phenyl-5-[(4-thiophen-2-yl-3,6-dihydro-2H-pyridin-1-yl)methyl]pyridine.

Molecular Properties

Compound Name3-phenyl-5-[(4-thiophen-2-yl-3,6-dihydro-2H-pyridin-1-yl)methyl]pyridine
PubChem CID57258124
Molecular FormulaC21H20N2S
Molecular Weight332.47 g/mol
Exact Mass332.13
IUPAC Name3-phenyl-5-[(4-thiophen-2-yl-3,6-dihydro-2H-pyridin-1-yl)methyl]pyridine
SMILESC1=C(c2cccs2)CCN(Cc2cncc(-c3ccccc3)c2)C1
InChIInChI=1S/C21H20N2S/c1-2-5-18(6-3-1)20-13-17(14-22-15-20)16-23-10-8-19(9-11-23)21-7-4-12-24-21/h1-8,12-15H,9-11,16H2
InChIKeyORTLEQHTPPBMMU-UHFFFAOYSA-N
XLogP5.10
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.47
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-5-[(4-thiophen-2-yl-3,6-dihydro-2H-pyridin-1-yl)methyl]pyridine?
The IUPAC name of 3-phenyl-5-[(4-thiophen-2-yl-3,6-dihydro-2H-pyridin-1-yl)methyl]pyridine (CID 57258124) is 3-phenyl-5-[(4-thiophen-2-yl-3,6-dihydro-2H-pyridin-1-yl)methyl]pyridine.
What is the SMILES notation for 3-phenyl-5-[(4-thiophen-2-yl-3,6-dihydro-2H-pyridin-1-yl)methyl]pyridine?
The canonical SMILES for 3-phenyl-5-[(4-thiophen-2-yl-3,6-dihydro-2H-pyridin-1-yl)methyl]pyridine is C1=C(c2cccs2)CCN(Cc2cncc(-c3ccccc3)c2)C1.
What is the InChIKey of 3-phenyl-5-[(4-thiophen-2-yl-3,6-dihydro-2H-pyridin-1-yl)methyl]pyridine?
The InChIKey is ORTLEQHTPPBMMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2S/c1-2-5-18(6-3-1)20-13-17(14-22-15-20)16-23-10-8-19(9-11-23)21-7-4-12-24-21/h1-8,12-15H,9-11,16H2.
What are the key properties of 3-phenyl-5-[(4-thiophen-2-yl-3,6-dihydro-2H-pyridin-1-yl)methyl]pyridine?
3-phenyl-5-[(4-thiophen-2-yl-3,6-dihydro-2H-pyridin-1-yl)methyl]pyridine has a molecular weight of 332.47 g/mol, XLogP of 5.10, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-5-[(4-thiophen-2-yl-3,6-dihydro-2H-pyridin-1-yl)methyl]pyridine is sourced from PubChem (CID 57258124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).