3-[4-(4-thiophen-2-yl-3,6-dihydro-2H-pyridin-1-yl)but-1-ynyl]pyridine

C18H18N2S — CID 10685233

IUPAC3-[4-(4-thiophen-2-yl-3,6-dihydro-2H-pyridin-1-yl)but-1-ynyl]pyridine
SMILESC(#Cc1cccnc1)CCN1CC=C(c2cccs2)CC1
InChIInChI=1S/C18H18N2S/c1(5-16-6-3-10-19-15-16)2-11-20-12-8-17(9-13-20)18-7-4-14-21-18/h3-4,6-8,10,14-15H,2,9,11-13H2
InChIKeyJLTOBYGAYFPXPN-UHFFFAOYSA-N
MW294.42 g/mol
LogP3.67
Rot. Bonds3

About 3-[4-(4-thiophen-2-yl-3,6-dihydro-2H-pyridin-1-yl)but-1-ynyl]pyridine

3-[4-(4-thiophen-2-yl-3,6-dihydro-2H-pyridin-1-yl)but-1-ynyl]pyridine (PubChem CID 10685233) has the molecular formula C18H18N2S and a molecular weight of 294.42 g/mol. Its IUPAC name is 3-[4-(4-thiophen-2-yl-3,6-dihydro-2H-pyridin-1-yl)but-1-ynyl]pyridine.

Molecular Properties

Compound Name3-[4-(4-thiophen-2-yl-3,6-dihydro-2H-pyridin-1-yl)but-1-ynyl]pyridine
PubChem CID10685233
Molecular FormulaC18H18N2S
Molecular Weight294.42 g/mol
Exact Mass294.12
IUPAC Name3-[4-(4-thiophen-2-yl-3,6-dihydro-2H-pyridin-1-yl)but-1-ynyl]pyridine
SMILESC(#Cc1cccnc1)CCN1CC=C(c2cccs2)CC1
InChIInChI=1S/C18H18N2S/c1(5-16-6-3-10-19-15-16)2-11-20-12-8-17(9-13-20)18-7-4-14-21-18/h3-4,6-8,10,14-15H,2,9,11-13H2
InChIKeyJLTOBYGAYFPXPN-UHFFFAOYSA-N
XLogP3.67
TPSA16.13 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 ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-thiophen-2-yl-3,6-dihydro-2H-pyridin-1-yl)but-1-ynyl]pyridine?
The IUPAC name of 3-[4-(4-thiophen-2-yl-3,6-dihydro-2H-pyridin-1-yl)but-1-ynyl]pyridine (CID 10685233) is 3-[4-(4-thiophen-2-yl-3,6-dihydro-2H-pyridin-1-yl)but-1-ynyl]pyridine.
What is the SMILES notation for 3-[4-(4-thiophen-2-yl-3,6-dihydro-2H-pyridin-1-yl)but-1-ynyl]pyridine?
The canonical SMILES for 3-[4-(4-thiophen-2-yl-3,6-dihydro-2H-pyridin-1-yl)but-1-ynyl]pyridine is C(#Cc1cccnc1)CCN1CC=C(c2cccs2)CC1.
What is the InChIKey of 3-[4-(4-thiophen-2-yl-3,6-dihydro-2H-pyridin-1-yl)but-1-ynyl]pyridine?
The InChIKey is JLTOBYGAYFPXPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2S/c1(5-16-6-3-10-19-15-16)2-11-20-12-8-17(9-13-20)18-7-4-14-21-18/h3-4,6-8,10,14-15H,2,9,11-13H2.
What are the key properties of 3-[4-(4-thiophen-2-yl-3,6-dihydro-2H-pyridin-1-yl)but-1-ynyl]pyridine?
3-[4-(4-thiophen-2-yl-3,6-dihydro-2H-pyridin-1-yl)but-1-ynyl]pyridine has a molecular weight of 294.42 g/mol, XLogP of 3.67, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-thiophen-2-yl-3,6-dihydro-2H-pyridin-1-yl)but-1-ynyl]pyridine is sourced from PubChem (CID 10685233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).