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

C19H20N2S — CID 19960127

IUPAC3-[5-(4-thiophen-2-yl-3,6-dihydro-2H-pyridin-1-yl)pent-1-ynyl]pyridine
SMILESC(#Cc1cccnc1)CCCN1CC=C(c2cccs2)CC1
InChIInChI=1S/C19H20N2S/c1(2-6-17-7-4-11-20-16-17)3-12-21-13-9-18(10-14-21)19-8-5-15-22-19/h4-5,7-9,11,15-16H,1,3,10,12-14H2
InChIKeyLKEOSUBECMJXII-UHFFFAOYSA-N
MW308.45 g/mol
LogP4.06
Rot. Bonds4

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

3-[5-(4-thiophen-2-yl-3,6-dihydro-2H-pyridin-1-yl)pent-1-ynyl]pyridine (PubChem CID 19960127) has the molecular formula C19H20N2S and a molecular weight of 308.45 g/mol. Its IUPAC name is 3-[5-(4-thiophen-2-yl-3,6-dihydro-2H-pyridin-1-yl)pent-1-ynyl]pyridine.

Molecular Properties

Compound Name3-[5-(4-thiophen-2-yl-3,6-dihydro-2H-pyridin-1-yl)pent-1-ynyl]pyridine
PubChem CID19960127
Molecular FormulaC19H20N2S
Molecular Weight308.45 g/mol
Exact Mass308.13
IUPAC Name3-[5-(4-thiophen-2-yl-3,6-dihydro-2H-pyridin-1-yl)pent-1-ynyl]pyridine
SMILESC(#Cc1cccnc1)CCCN1CC=C(c2cccs2)CC1
InChIInChI=1S/C19H20N2S/c1(2-6-17-7-4-11-20-16-17)3-12-21-13-9-18(10-14-21)19-8-5-15-22-19/h4-5,7-9,11,15-16H,1,3,10,12-14H2
InChIKeyLKEOSUBECMJXII-UHFFFAOYSA-N
XLogP4.06
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-thiophen-2-yl-3,6-dihydro-2H-pyridin-1-yl)pent-1-ynyl]pyridine?
The IUPAC name of 3-[5-(4-thiophen-2-yl-3,6-dihydro-2H-pyridin-1-yl)pent-1-ynyl]pyridine (CID 19960127) is 3-[5-(4-thiophen-2-yl-3,6-dihydro-2H-pyridin-1-yl)pent-1-ynyl]pyridine.
What is the SMILES notation for 3-[5-(4-thiophen-2-yl-3,6-dihydro-2H-pyridin-1-yl)pent-1-ynyl]pyridine?
The canonical SMILES for 3-[5-(4-thiophen-2-yl-3,6-dihydro-2H-pyridin-1-yl)pent-1-ynyl]pyridine is C(#Cc1cccnc1)CCCN1CC=C(c2cccs2)CC1.
What is the InChIKey of 3-[5-(4-thiophen-2-yl-3,6-dihydro-2H-pyridin-1-yl)pent-1-ynyl]pyridine?
The InChIKey is LKEOSUBECMJXII-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2S/c1(2-6-17-7-4-11-20-16-17)3-12-21-13-9-18(10-14-21)19-8-5-15-22-19/h4-5,7-9,11,15-16H,1,3,10,12-14H2.
What are the key properties of 3-[5-(4-thiophen-2-yl-3,6-dihydro-2H-pyridin-1-yl)pent-1-ynyl]pyridine?
3-[5-(4-thiophen-2-yl-3,6-dihydro-2H-pyridin-1-yl)pent-1-ynyl]pyridine has a molecular weight of 308.45 g/mol, XLogP of 4.06, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-thiophen-2-yl-3,6-dihydro-2H-pyridin-1-yl)pent-1-ynyl]pyridine is sourced from PubChem (CID 19960127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).